1,4-Diazepan-5-one hydrochloride

C5H11ClN2OCAS 208245-76-5150.61 g/mol

Open in Covalent MOL file
HClOHNNH
Secondary amine

Properties

Molecular formula
C5H11ClN2O
Molar mass
150.61 g/mol
Exact mass
150.0560 Da
Melting point
223–225 °C
logP
0.36Crippen estimate
Polar surface area
44.6 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from the 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
208245-76-5
SMILES
Cl.OC1=NCCNCC1
InChIKey
WOSZTROLFNNEIW-UHFFFAOYSA-N
InChI
InChI=1S/C5H10N2O.ClH/c8-5-1-2-6-3-4-7-5;/h6H,1-4H2,(H,7,8);1H

Weigh it out

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

Names and synonyms

2 names
  • 5H-1,4-Diazepin-5-one, hexahydro-, hydrochloride (1:1)
  • 5H-1,4-Diazepin-5-one, hexahydro-, monohydrochloride

Work with 1,4-Diazepan-5-one hydrochloride

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.

1,4-Diazepan-5-one34376-54-0Free base

Similar compounds

Piperazinone5625-67-256 % similar 2-Azetidinone930-21-248 % similar 2-Pyrrolidone616-45-544 % similar 2-Piperidinone675-20-743 % similar Caprolactam105-60-241 % similar Enantholactam673-66-541 % similar Octahydro-2H-azonin-2-one935-30-841 % similar Laurolactam947-04-641 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(S)-Pyrrolidine-2-carboxamide monohydrochloride42429-27-6 (2R)-Pyrrolidine-2-carboxamide hydrochloride50894-62-7

Elsewhere

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