3-Pyrrolidinone

C₄H₇NOCAS 96-42-485.11 g/mol

Open in Covalent MOL file

Ketone Secondary amine

Properties

Molecular formula: C₄H₇NO
Molar mass: 85.11 g/mol
Exact mass: 85.0528 Da
logP: -0.45Crippen estimate
Polar surface area: 29.1 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

96-42-4

SMILES

O=C1CCNC1

InChIKey

QGKLPGKXAVVPOJ-UHFFFAOYSA-N

InChI

InChI=1S/C4H7NO/c6-4-1-2-5-3-4/h5H,1-3H2

Weigh it out

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

Names and synonyms

3 names

3-Pyrrolidone
NSC 31423
Pyrrolidin-3-one

Work with 3-Pyrrolidinone

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.

Pyrrolidin-3-one hydrochloride3760-52-9Salt

Similar compounds

4-Piperidinone41661-47-667 % similar Piperidin-3-one hydrochloride61644-00-661 % similar 4-Piperidone hydrochloride41979-39-957 % similar 4-Piperidone hydrochloride hydrate320589-77-350 % similar Azepan-4-one hydrochloride50492-22-348 % similar Azetidin-3-one Hydrochloride17557-84-548 % similar 2,4-Piperidinedione50607-30-240 % similar 1,4-Cyclohexanedione637-88-739 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3-Methoxypropionitrile110-67-8 Propyl isocyanate110-78-1 2-Methyl-2-oxazoline1120-64-5 Isopropyl isocyanate1795-48-8 2-Pyrrolidone616-45-5 Cyclopropanecarboxamide6228-73-5 Cyclopropanecarboxamide6628-73-5 Acetone cyanohydrin75-86-5

Elsewhere

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