2-(1,2-benzodiazepin-1-yl)ethyl formate

C12H12N2O2 — CID 174289319

IUPAC2-(1,2-benzodiazepin-1-yl)ethyl formate
SMILESO=COCCN1N=CC=Cc2ccccc21
InChIInChI=1S/C12H12N2O2/c15-10-16-9-8-14-12-6-2-1-4-11(12)5-3-7-13-14/h1-7,10H,8-9H2
InChIKeyYKESFBRCPHNTTI-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.68
Rot. Bonds4

About 2-(1,2-benzodiazepin-1-yl)ethyl formate

2-(1,2-benzodiazepin-1-yl)ethyl formate (PubChem CID 174289319) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-(1,2-benzodiazepin-1-yl)ethyl formate.

Molecular Properties

Compound Name2-(1,2-benzodiazepin-1-yl)ethyl formate
PubChem CID174289319
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2-(1,2-benzodiazepin-1-yl)ethyl formate
SMILESO=COCCN1N=CC=Cc2ccccc21
InChIInChI=1S/C12H12N2O2/c15-10-16-9-8-14-12-6-2-1-4-11(12)5-3-7-13-14/h1-7,10H,8-9H2
InChIKeyYKESFBRCPHNTTI-UHFFFAOYSA-N
XLogP1.68
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2H-quinolin-1-yl)ethyl formate
CID 174470598
2-[2-oxo-3-(2H-tetrazol-5-ylcarbamoyl)quinoxalin-1-yl]ethyl formate
CID 21491328
1-phenylmethoxy-1-benzazepine
CID 90418313
1-benzo[b][1]benzazepin-11-yl-2-[2-(2-benzo[b][1]benzazepin-11-yl-2-oxoethoxy)ethoxy]ethanone
CID 90679975
2-naphthalen-2-yloxyethyl formate
CID 54350487
2-(2-ethylphenyl)ethyl formate
CID 58551958
6-(5-phenylpentoxy)hexyl formate
CID 87852728
2-(4-oxoquinolizin-3-yl)ethyl formate
CID 175086067
4-phenylbut-3-enyl formate
CID 91350820
2-(2-phenoxyethoxy)ethyl formate
CID 88533287
bromomethylbenzene;ethyl formate
CID 160682480
1-(2-methoxyethyl)-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde
CID 174404177

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzodiazepin-1-yl)ethyl formate?
The IUPAC name of 2-(1,2-benzodiazepin-1-yl)ethyl formate (CID 174289319) is 2-(1,2-benzodiazepin-1-yl)ethyl formate.
What is the SMILES notation for 2-(1,2-benzodiazepin-1-yl)ethyl formate?
The canonical SMILES for 2-(1,2-benzodiazepin-1-yl)ethyl formate is O=COCCN1N=CC=Cc2ccccc21.
What is the InChIKey of 2-(1,2-benzodiazepin-1-yl)ethyl formate?
The InChIKey is YKESFBRCPHNTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c15-10-16-9-8-14-12-6-2-1-4-11(12)5-3-7-13-14/h1-7,10H,8-9H2.
What are the key properties of 2-(1,2-benzodiazepin-1-yl)ethyl formate?
2-(1,2-benzodiazepin-1-yl)ethyl formate has a molecular weight of 216.24 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzodiazepin-1-yl)ethyl formate is sourced from PubChem (CID 174289319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).