N-(2H-azepin-3-yl)propanamide

C9H12N2O — CID 142162270

IUPACN-(2H-azepin-3-yl)propanamide
SMILESCCC(=O)NC1=CC=CC=NC1
InChIInChI=1S/C9H12N2O/c1-2-9(12)11-8-5-3-4-6-10-7-8/h3-6H,2,7H2,1H3,(H,11,12)
InChIKeyKIMJCHSGJGNRFO-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.04
Rot. Bonds2

About N-(2H-azepin-3-yl)propanamide

N-(2H-azepin-3-yl)propanamide (PubChem CID 142162270) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is N-(2H-azepin-3-yl)propanamide.

Molecular Properties

Compound NameN-(2H-azepin-3-yl)propanamide
PubChem CID142162270
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC NameN-(2H-azepin-3-yl)propanamide
SMILESCCC(=O)NC1=CC=CC=NC1
InChIInChI=1S/C9H12N2O/c1-2-9(12)11-8-5-3-4-6-10-7-8/h3-6H,2,7H2,1H3,(H,11,12)
InChIKeyKIMJCHSGJGNRFO-UHFFFAOYSA-N
XLogP1.04
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Pyrroloazepinone
CID 136411312
N-[(3E)-5-methyliminopenta-1,3-dien-3-yl]acetamide
CID 23388689
N-(5-methyliminopenta-1,3-dien-3-yl)acetamide
CID 74046699
N-[(2E,4Z)-1-methyliminohexa-2,4-dien-3-yl]acetamide
CID 90091431
(5E)-6-methylidene-5-prop-2-enylidenepyrazin-2-one
CID 117932079
(6E)-5-methylidene-6-prop-2-enylidenepyrazin-2-one
CID 117932083
N-(2H-azepin-6-yl)acetamide
CID 123439367
N-[(1E)-1-(prop-2-enylideneamino)buta-1,3-dien-2-yl]acetamide
CID 137490218
dimethyl-[(2E)-3-(propanoylamino)penta-2,4-dienylidene]azanium
CID 142111301
ethane;(5E,6E)-6-ethylidene-5-prop-2-enylidenepyrazin-2-one
CID 142957645
N-[(1Z,3E)-1-(ethylideneamino)penta-1,3-dien-3-yl]acetamide
CID 143106770
3,6-dimethyl-4-[[(2E)-penta-2,4-dienylidene]amino]-1H-pyridin-2-one
CID 143129716

Frequently Asked Questions

What is the IUPAC name of N-(2H-azepin-3-yl)propanamide?
The IUPAC name of N-(2H-azepin-3-yl)propanamide (CID 142162270) is N-(2H-azepin-3-yl)propanamide.
What is the SMILES notation for N-(2H-azepin-3-yl)propanamide?
The canonical SMILES for N-(2H-azepin-3-yl)propanamide is CCC(=O)NC1=CC=CC=NC1.
What is the InChIKey of N-(2H-azepin-3-yl)propanamide?
The InChIKey is KIMJCHSGJGNRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-2-9(12)11-8-5-3-4-6-10-7-8/h3-6H,2,7H2,1H3,(H,11,12).
What are the key properties of N-(2H-azepin-3-yl)propanamide?
N-(2H-azepin-3-yl)propanamide has a molecular weight of 164.21 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2H-azepin-3-yl)propanamide is sourced from PubChem (CID 142162270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).