1-aminoazepane-4-carbonitrile

C7H13N3 — CID 166157345

IUPAC1-aminoazepane-4-carbonitrile
SMILESN#CC1CCCN(N)CC1
InChIInChI=1S/C7H13N3/c8-6-7-2-1-4-10(9)5-3-7/h7H,1-5,9H2
InChIKeyHNPBDMKMFCXLPT-UHFFFAOYSA-N
MW139.20 g/mol
LogP0.49
Rot. Bonds

About 1-aminoazepane-4-carbonitrile

1-aminoazepane-4-carbonitrile (PubChem CID 166157345) has the molecular formula C7H13N3 and a molecular weight of 139.20 g/mol. Its IUPAC name is 1-aminoazepane-4-carbonitrile.

Molecular Properties

Compound Name1-aminoazepane-4-carbonitrile
PubChem CID166157345
Molecular FormulaC7H13N3
Molecular Weight139.20 g/mol
Exact Mass139.11
IUPAC Name1-aminoazepane-4-carbonitrile
SMILESN#CC1CCCN(N)CC1
InChIInChI=1S/C7H13N3/c8-6-7-2-1-4-10(9)5-3-7/h7H,1-5,9H2
InChIKeyHNPBDMKMFCXLPT-UHFFFAOYSA-N
XLogP0.49
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

Analyze 1-aminoazepane-4-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-aminoazepane-4-carbonitrile?
The IUPAC name of 1-aminoazepane-4-carbonitrile (CID 166157345) is 1-aminoazepane-4-carbonitrile.
What is the SMILES notation for 1-aminoazepane-4-carbonitrile?
The canonical SMILES for 1-aminoazepane-4-carbonitrile is N#CC1CCCN(N)CC1.
What is the InChIKey of 1-aminoazepane-4-carbonitrile?
The InChIKey is HNPBDMKMFCXLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3/c8-6-7-2-1-4-10(9)5-3-7/h7H,1-5,9H2.
What are the key properties of 1-aminoazepane-4-carbonitrile?
1-aminoazepane-4-carbonitrile has a molecular weight of 139.20 g/mol, XLogP of 0.49, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoazepane-4-carbonitrile is sourced from PubChem (CID 166157345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).