Vince lactam

C₆H₇NOCAS 130931-83-8109.13 g/mol

Open in Covalent MOL file

Alkene Amide Lactam

Properties

Molecular formula: C₆H₇NO
Molar mass: 109.13 g/mol
Exact mass: 109.0528 Da
Melting point: 93–95 °C
logP: 0.06Crippen estimate
Polar surface area: 29.1 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0
Stereocentres: R, Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

130931-83-8

SMILES

C1[C@@H]2C=C[C@H]1NC2=O

InChIKey

DDUFYKNOXPZZIW-CRCLSJGQSA-N

InChI

InChI=1S/C6H7NO/c8-6-4-1-2-5(3-4)7-6/h1-2,4-5H,3H2,(H,7,8)/t4-,5+/m0/s1

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 5.90 (br d, J = 5.0 Hz, 1H), 5.86 (dd, J = 6.8, 5.5 Hz, 1H), 5.55 (dd, J = 6.8, 5.5 Hz, 1H), 4.80 (qd, J = 6.9, 5.0 Hz, 1H), 3.15 (q, J = 6.9 Hz, 1H), 2.35 (t, J = 7.0 Hz, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 180.3, 137.7, 125.6, 57.1, 52.3, 32.4.

[M + H]+

[M + H]+ Calcd for C6H8NO 110.0600

[M + Na]+

[M + Na]+ Calcd for C6H7NNaO 132.0420

[M − H]−

[M − H]− Calcd for C6H6NO 108.0455

Elemental analysis

Anal. Calcd for C6H7NO: C, 66.04; H, 6.47; N, 12.84.

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names

2-Azabicyclo[2.2.1]hept-5-en-3-one, (1S,4R)-
2-Azabicyclo[2.2.1]hept-5-en-3-one, (1S)-
(1S,4R)-2-Azabicyclo[2.2.1]hept-5-en-3-one
(1S)-(+)-2-Azabicyclo[2.2.1]hept-5-en-3-one
(1S,4R)-(+)-2-Azabicyclo[2.2.1]hept-5-en-3-one
(+)-2-Azabicyclo[2.2.1]hept-5-en-3-one
(+)-Vince lactam
(+)-2-Azabicyclo(2.2.1)hept-5-en-3-one

Work with Vince lactam

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(-)-2-Azabicyclo[2.2.1]hept-5-en-3-one79200-56-9Enantiomer (±)-2-Azabicyclo[2.2.1]hept-5-en-3-one49805-30-3Stereo not defined

Similar compounds

(1S,4R)-(-)-4-(Boc-amino)-2-cyclopentene-1-carboxylic acid151907-79-839 % similar (+)-(1R,4S)-N-Boc-4-aminocyclopent-2-enecarboxylic acid151907-80-139 % similar (1R,4R)-4-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-cyclopentene-1-carboxylic acid298716-03-739 % similar 3a,4,7,7a-Tetrahydro-4,7-methano-1H-isoindole-1,3(2H)-dione3647-74-337 % similar cis-1,2,3,6-Tetrahydrophthalimide1469-48-330 % similar 2-Azabicyclo(2.2.2)octan-3-one3306-69-230 % similar 1,2,3,6-Tetrahydrophthalimide85-40-530 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Hydroxy-3-methylpyridine1003-56-1 4-Methylpyridine N-oxide1003-67-4 2-Hydroxy-5-methylpyridine1003-68-5 3-Methylpyridine N-oxide1003-73-2 3-Pyridinemethanol100-55-0 Phenylhydroxylamine100-65-2 3-Acetylpyrrole1072-82-8 2-Acetylpyrrole1072-83-9

Elsewhere

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