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

C9H11NO2 — CID 174290382

IUPAC2-(1H-azepin-2-yl)ethyl formate
SMILESO=COCCC1=CC=CC=CN1
InChIInChI=1S/C9H11NO2/c11-8-12-7-5-9-4-2-1-3-6-10-9/h1-4,6,8,10H,5,7H2
InChIKeyAVDAVAKJYHPFIC-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.11
Rot. Bonds4

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

2-(1H-azepin-2-yl)ethyl formate (PubChem CID 174290382) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 2-(1H-azepin-2-yl)ethyl formate.

Molecular Properties

Compound Name2-(1H-azepin-2-yl)ethyl formate
PubChem CID174290382
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name2-(1H-azepin-2-yl)ethyl formate
SMILESO=COCCC1=CC=CC=CN1
InChIInChI=1S/C9H11NO2/c11-8-12-7-5-9-4-2-1-3-6-10-9/h1-4,6,8,10H,5,7H2
InChIKeyAVDAVAKJYHPFIC-UHFFFAOYSA-N
XLogP1.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.11
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-azepin-2-yl)ethyl formate?
The IUPAC name of 2-(1H-azepin-2-yl)ethyl formate (CID 174290382) is 2-(1H-azepin-2-yl)ethyl formate.
What is the SMILES notation for 2-(1H-azepin-2-yl)ethyl formate?
The canonical SMILES for 2-(1H-azepin-2-yl)ethyl formate is O=COCCC1=CC=CC=CN1.
What is the InChIKey of 2-(1H-azepin-2-yl)ethyl formate?
The InChIKey is AVDAVAKJYHPFIC-UHFFFAOYSA-N. 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.
What are the key properties of 2-(1H-azepin-2-yl)ethyl formate?
2-(1H-azepin-2-yl)ethyl formate has a molecular weight of 165.19 g/mol, XLogP of 1.11, 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 is sourced from PubChem (CID 174290382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).