methyl 1-benzazocine-5-carboxylate

C13H11NO2 — CID 154340500

IUPACmethyl 1-benzazocine-5-carboxylate
SMILESCOC(=O)C1=CC=C/N=c2/ccccc2=C1
InChIInChI=1S/C13H11NO2/c1-16-13(15)11-6-4-8-14-12-7-3-2-5-10(12)9-11/h2-9H,1H3/b6-4?,8-4?,10-9?,11-6?,11-9?,14-8?,14-12-
InChIKeyMQMNFNAZRCFYBF-IBOKKZMSSA-N
MW213.24 g/mol
LogP0.71
Rot. Bonds1

About methyl 1-benzazocine-5-carboxylate

methyl 1-benzazocine-5-carboxylate (PubChem CID 154340500) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is methyl 1-benzazocine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzazocine-5-carboxylate
PubChem CID154340500
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Namemethyl 1-benzazocine-5-carboxylate
SMILESCOC(=O)C1=CC=C/N=c2/ccccc2=C1
InChIInChI=1S/C13H11NO2/c1-16-13(15)11-6-4-8-14-12-7-3-2-5-10(12)9-11/h2-9H,1H3/b6-4?,8-4?,10-9?,11-6?,11-9?,14-8?,14-12-
InChIKeyMQMNFNAZRCFYBF-IBOKKZMSSA-N
XLogP0.71
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 1-benzazocine-5-carboxylate 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

methyl 6-fluoro-2H-indole-5-carboxylate
CID 150743225
Methyl 3-fluoro-2,3-dihydroquinoxaline-6-carboxylate
CID 163796855
Methyl 2-methoxy-3H-azepine-5-carboxylate
CID 13225920
methyl (E)-3-[(2,4-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]prop-2-enoate
CID 134893185
methyl 6-methyl-4H-pyridin-4-ide-3-carboxylate;rutherfordium
CID 59876406
Methyl 4-(3-methoxy-3-oxopropyl)iminocyclohexa-1,5-diene-1-carboxylate
CID 67807430
Methyl azocine-4-carboxylate
CID 70075217
Methyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate;hydrochloride
CID 70456484
Prop-2-enyl 4-methyliminocyclohexa-1,5-diene-1-carboxylate
CID 70456587
methyl (1Z,4Z,6E)-3-benzazocine-6-carboxylate
CID 87212401
Butyl benzo[c][1]benzazocine-9-carboxylate
CID 90942501
methyl 2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienoate
CID 123289253

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzazocine-5-carboxylate?
The IUPAC name of methyl 1-benzazocine-5-carboxylate (CID 154340500) is methyl 1-benzazocine-5-carboxylate.
What is the SMILES notation for methyl 1-benzazocine-5-carboxylate?
The canonical SMILES for methyl 1-benzazocine-5-carboxylate is COC(=O)C1=CC=C/N=c2/ccccc2=C1.
What is the InChIKey of methyl 1-benzazocine-5-carboxylate?
The InChIKey is MQMNFNAZRCFYBF-IBOKKZMSSA-N. The full InChI is InChI=1S/C13H11NO2/c1-16-13(15)11-6-4-8-14-12-7-3-2-5-10(12)9-11/h2-9H,1H3/b6-4?,8-4?,10-9?,11-6?,11-9?,14-8?,14-12-.
What are the key properties of methyl 1-benzazocine-5-carboxylate?
methyl 1-benzazocine-5-carboxylate has a molecular weight of 213.24 g/mol, XLogP of 0.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzazocine-5-carboxylate is sourced from PubChem (CID 154340500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).