3-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]benzonitrile

C15H18N2O3 — CID 56907666

IUPAC3-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCCC(O)(CO)CC2)c1
InChIInChI=1S/C15H18N2O3/c16-10-12-3-1-4-13(9-12)14(19)17-7-2-5-15(20,11-18)6-8-17/h1,3-4,9,18,20H,2,5-8,11H2
InChIKeyVGPJHDZHZYXLGZ-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.91
Rot. Bonds2

About 3-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]benzonitrile

3-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]benzonitrile (PubChem CID 56907666) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]benzonitrile
PubChem CID56907666
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCCC(O)(CO)CC2)c1
InChIInChI=1S/C15H18N2O3/c16-10-12-3-1-4-13(9-12)14(19)17-7-2-5-15(20,11-18)6-8-17/h1,3-4,9,18,20H,2,5-8,11H2
InChIKeyVGPJHDZHZYXLGZ-UHFFFAOYSA-N
XLogP0.91
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4'-Fluoro-3-biphenylyl)carbonyl]-4-(hydroxymethyl)-4-azepanol
CID 56881953
3-{[(3R*,5R*)-3-(hydroxymethyl)-5-(1-pyrrolidinylmethyl)-1-piperidinyl]carbonyl}benzonitrile
CID 72886755
3-{[2-Acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-8-yl]carbonyl}benzonitrile
CID 91925019
1-(3-{[4-Hydroxy-4-(hydroxymethyl)-1-azepanyl]methyl}phenyl)ethanone
CID 56890181
1-(2-Fluoro-4-methylbenzoyl)-4-(hydroxymethyl)-4-azepanol
CID 56898651
3-[3-Ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]-5-fluorobenzonitrile
CID 86283789
[3-(4-fluorophenyl)phenyl]-[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
CID 95707323
[3-(4-fluorophenyl)phenyl]-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
CID 95707324
(2-fluoro-4-methylphenyl)-[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
CID 95723571
(2-fluoro-4-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
CID 95723572
(2-Fluoro-5-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404174
(2-Fluoro-3-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404177

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]benzonitrile (CID 56907666) is 3-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCCC(O)(CO)CC2)c1.
What is the InChIKey of 3-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]benzonitrile?
The InChIKey is VGPJHDZHZYXLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c16-10-12-3-1-4-13(9-12)14(19)17-7-2-5-15(20,11-18)6-8-17/h1,3-4,9,18,20H,2,5-8,11H2.
What are the key properties of 3-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]benzonitrile?
3-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]benzonitrile has a molecular weight of 274.32 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]benzonitrile is sourced from PubChem (CID 56907666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).