4-(azepane-1-carbonyl)benzonitrile

C14H16N2O — CID 7964092

IUPAC4-(azepane-1-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C14H16N2O/c15-11-12-5-7-13(8-6-12)14(17)16-9-3-1-2-4-10-16/h5-8H,1-4,9-10H2
InChIKeyZZYWPYYZQXGVEQ-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.57
Rot. Bonds1

About 4-(azepane-1-carbonyl)benzonitrile

4-(azepane-1-carbonyl)benzonitrile (PubChem CID 7964092) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 4-(azepane-1-carbonyl)benzonitrile.

Molecular Properties

Compound Name4-(azepane-1-carbonyl)benzonitrile
PubChem CID7964092
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name4-(azepane-1-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C14H16N2O/c15-11-12-5-7-13(8-6-12)14(17)16-9-3-1-2-4-10-16/h5-8H,1-4,9-10H2
InChIKeyZZYWPYYZQXGVEQ-UHFFFAOYSA-N
XLogP2.57
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(azepane-1-carbonyl)-N-(4-cyanophenyl)benzamide
CID 109049196
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
4-(1-benzoylpiperidine-3-carbonyl)benzonitrile
CID 142430135
2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823914
methyl (3S)-1-(4-cyanobenzoyl)piperidine-3-carboxylate
CID 78919442
3-oxo-3-[4-(piperidine-1-carbonyl)phenyl]propanenitrile
CID 170943865
4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile
CID 21025530
4-[[5-(piperidine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile
CID 109250082
(2R)-N-[4-(azepane-1-carbonyl)phenyl]-2-(4-cyanophenoxy)propanamide
CID 94625699
4-[3-(methylamino)piperidine-1-carbonyl]benzonitrile
CID 62534463
4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939
1-(4-cyanobenzoyl)-N-phenylpiperidine-3-carboxamide
CID 46657993

Frequently Asked Questions

What is the IUPAC name of 4-(azepane-1-carbonyl)benzonitrile?
The IUPAC name of 4-(azepane-1-carbonyl)benzonitrile (CID 7964092) is 4-(azepane-1-carbonyl)benzonitrile.
What is the SMILES notation for 4-(azepane-1-carbonyl)benzonitrile?
The canonical SMILES for 4-(azepane-1-carbonyl)benzonitrile is N#Cc1ccc(C(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-(azepane-1-carbonyl)benzonitrile?
The InChIKey is ZZYWPYYZQXGVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c15-11-12-5-7-13(8-6-12)14(17)16-9-3-1-2-4-10-16/h5-8H,1-4,9-10H2.
What are the key properties of 4-(azepane-1-carbonyl)benzonitrile?
4-(azepane-1-carbonyl)benzonitrile has a molecular weight of 228.30 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepane-1-carbonyl)benzonitrile is sourced from PubChem (CID 7964092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).