2-(1H-azepin-2-yl)ethyl formate;hydron

C9H12NO2+ — CID 174290381

IUPAC2-(1H-azepin-2-yl)ethyl formate;hydron
SMILESO=COCCC1=CC=CC=CN1.[H+]
InChIInChI=1S/C9H11NO2/c11-8-12-7-5-9-4-2-1-3-6-10-9/h1-4,6,8,10H,5,7H2/p+1
InChIKeyAVDAVAKJYHPFIC-UHFFFAOYSA-O
MW166.20 g/mol
LogP1.22
Rot. Bonds4

About 2-(1H-azepin-2-yl)ethyl formate;hydron

2-(1H-azepin-2-yl)ethyl formate;hydron (PubChem CID 174290381) has the molecular formula C9H12NO2+ and a molecular weight of 166.20 g/mol. Its IUPAC name is 2-(1H-azepin-2-yl)ethyl formate;hydron.

Molecular Properties

Compound Name2-(1H-azepin-2-yl)ethyl formate;hydron
PubChem CID174290381
Molecular FormulaC9H12NO2+
Molecular Weight166.20 g/mol
Exact Mass166.09
IUPAC Name2-(1H-azepin-2-yl)ethyl formate;hydron
SMILESO=COCCC1=CC=CC=CN1.[H+]
InChIInChI=1S/C9H11NO2/c11-8-12-7-5-9-4-2-1-3-6-10-9/h1-4,6,8,10H,5,7H2/p+1
InChIKeyAVDAVAKJYHPFIC-UHFFFAOYSA-O
XLogP1.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1H-azepin-2-yl)ethyl formate;hydron 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 2-(1H-azepin-2-yl)ethyl formate;hydron?
The IUPAC name of 2-(1H-azepin-2-yl)ethyl formate;hydron (CID 174290381) is 2-(1H-azepin-2-yl)ethyl formate;hydron.
What is the SMILES notation for 2-(1H-azepin-2-yl)ethyl formate;hydron?
The canonical SMILES for 2-(1H-azepin-2-yl)ethyl formate;hydron is O=COCCC1=CC=CC=CN1.[H+].
What is the InChIKey of 2-(1H-azepin-2-yl)ethyl formate;hydron?
The InChIKey is AVDAVAKJYHPFIC-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11NO2/c11-8-12-7-5-9-4-2-1-3-6-10-9/h1-4,6,8,10H,5,7H2/p+1.
What are the key properties of 2-(1H-azepin-2-yl)ethyl formate;hydron?
2-(1H-azepin-2-yl)ethyl formate;hydron has a molecular weight of 166.20 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-azepin-2-yl)ethyl formate;hydron is sourced from PubChem (CID 174290381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).