4-(cyanomethyl)azepane-1-carboxylic acid

C9H14N2O2 — CID 67156015

IUPAC4-(cyanomethyl)azepane-1-carboxylic acid
SMILESN#CCC1CCCN(C(=O)O)CC1
InChIInChI=1S/C9H14N2O2/c10-5-3-8-2-1-6-11(7-4-8)9(12)13/h8H,1-4,6-7H2,(H,12,13)
InChIKeyQOCIOBLZGJAKQR-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.68
Rot. Bonds1

About 4-(cyanomethyl)azepane-1-carboxylic acid

4-(cyanomethyl)azepane-1-carboxylic acid (PubChem CID 67156015) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 4-(cyanomethyl)azepane-1-carboxylic acid.

Molecular Properties

Compound Name4-(cyanomethyl)azepane-1-carboxylic acid
PubChem CID67156015
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name4-(cyanomethyl)azepane-1-carboxylic acid
SMILESN#CCC1CCCN(C(=O)O)CC1
InChIInChI=1S/C9H14N2O2/c10-5-3-8-2-1-6-11(7-4-8)9(12)13/h8H,1-4,6-7H2,(H,12,13)
InChIKeyQOCIOBLZGJAKQR-UHFFFAOYSA-N
XLogP1.68
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(cyanomethyl)azepane-1-carboxylic acid 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

4-(aminomethyl)azepane-1-carboxylic acid
CID 175902283
4-(4-hydroxybut-2-ynyl)piperidine-1-carboxylic acid
CID 66935458
2-(1-prop-2-enoylpiperidin-3-yl)acetonitrile
CID 136572472
ethyl (3R)-3-(cyanomethyl)piperidine-1-carboxylate
CID 135397207
2-(cyanomethyl)pyrrolidine-1-carboxylic acid
CID 22500499
2-(1-ethylazepan-4-yl)acetonitrile
CID 83914417
2-cycloundecylacetonitrile
CID 89159933
benzyl (3R)-3-(cyanomethyl)piperidine-1-carboxylate
CID 177327268
2-[4-(cyanomethyl)cyclohexyl]acetic acid
CID 10749914
4-[(cyclopropylmethylamino)methyl]piperidine-1-carboxylic acid
CID 22047936
3-(bromomethyl)piperidine-1-carboxylic acid
CID 57165302
(3S)-3-cyanopyrrolidine-1-carboxylic acid
CID 69136165

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)azepane-1-carboxylic acid?
The IUPAC name of 4-(cyanomethyl)azepane-1-carboxylic acid (CID 67156015) is 4-(cyanomethyl)azepane-1-carboxylic acid.
What is the SMILES notation for 4-(cyanomethyl)azepane-1-carboxylic acid?
The canonical SMILES for 4-(cyanomethyl)azepane-1-carboxylic acid is N#CCC1CCCN(C(=O)O)CC1.
What is the InChIKey of 4-(cyanomethyl)azepane-1-carboxylic acid?
The InChIKey is QOCIOBLZGJAKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c10-5-3-8-2-1-6-11(7-4-8)9(12)13/h8H,1-4,6-7H2,(H,12,13).
What are the key properties of 4-(cyanomethyl)azepane-1-carboxylic acid?
4-(cyanomethyl)azepane-1-carboxylic acid has a molecular weight of 182.22 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)azepane-1-carboxylic acid is sourced from PubChem (CID 67156015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).