methyl azocine-4-carboxylate

C9H9NO2 — CID 70075217

IUPACmethyl azocine-4-carboxylate
SMILESCOC(=O)C1=CC=C/C=N\C=C1
InChIInChI=1S/C9H9NO2/c1-12-9(11)8-4-2-3-6-10-7-5-8/h2-7H,1H3/b3-2?,4-2?,6-3?,7-5?,8-4?,8-5?,10-6-,10-7?
InChIKeySFTIIRSKPNSBSM-ZWHALPGRSA-N
MW163.18 g/mol
LogP1.24
Rot. Bonds1

About methyl azocine-4-carboxylate

methyl azocine-4-carboxylate (PubChem CID 70075217) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is methyl azocine-4-carboxylate.

Molecular Properties

Compound Namemethyl azocine-4-carboxylate
PubChem CID70075217
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Namemethyl azocine-4-carboxylate
SMILESCOC(=O)C1=CC=C/C=N\C=C1
InChIInChI=1S/C9H9NO2/c1-12-9(11)8-4-2-3-6-10-7-5-8/h2-7H,1H3/b3-2?,4-2?,6-3?,7-5?,8-4?,8-5?,10-6-,10-7?
InChIKeySFTIIRSKPNSBSM-ZWHALPGRSA-N
XLogP1.24
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl azocine-4-carboxylate 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 methyl azocine-4-carboxylate?
The IUPAC name of methyl azocine-4-carboxylate (CID 70075217) is methyl azocine-4-carboxylate.
What is the SMILES notation for methyl azocine-4-carboxylate?
The canonical SMILES for methyl azocine-4-carboxylate is COC(=O)C1=CC=C/C=N\C=C1.
What is the InChIKey of methyl azocine-4-carboxylate?
The InChIKey is SFTIIRSKPNSBSM-ZWHALPGRSA-N. The full InChI is InChI=1S/C9H9NO2/c1-12-9(11)8-4-2-3-6-10-7-5-8/h2-7H,1H3/b3-2?,4-2?,6-3?,7-5?,8-4?,8-5?,10-6-,10-7?.
What are the key properties of methyl azocine-4-carboxylate?
methyl azocine-4-carboxylate has a molecular weight of 163.18 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl azocine-4-carboxylate is sourced from PubChem (CID 70075217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).