methyl 2-chloro-3-methyl-3,4-dihydroazocine-7-carboxylate

C10H12ClNO2 — CID 123448497

IUPACmethyl 2-chloro-3-methyl-3,4-dihydroazocine-7-carboxylate
SMILESCOC(=O)C1=C/N=C(/Cl)C(C)CC=C1
InChIInChI=1S/C10H12ClNO2/c1-7-4-3-5-8(10(13)14-2)6-12-9(7)11/h3,5-7H,4H2,1-2H3/b5-3?,8-6?,12-9+
InChIKeyRKLQCDPVADNHAZ-FHHAFVQGSA-N
MW213.66 g/mol
LogP2.28
Rot. Bonds1

About methyl 2-chloro-3-methyl-3,4-dihydroazocine-7-carboxylate

methyl 2-chloro-3-methyl-3,4-dihydroazocine-7-carboxylate (PubChem CID 123448497) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is methyl 2-chloro-3-methyl-3,4-dihydroazocine-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-3-methyl-3,4-dihydroazocine-7-carboxylate
PubChem CID123448497
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Namemethyl 2-chloro-3-methyl-3,4-dihydroazocine-7-carboxylate
SMILESCOC(=O)C1=C/N=C(/Cl)C(C)CC=C1
InChIInChI=1S/C10H12ClNO2/c1-7-4-3-5-8(10(13)14-2)6-12-9(7)11/h3,5-7H,4H2,1-2H3/b5-3?,8-6?,12-9+
InChIKeyRKLQCDPVADNHAZ-FHHAFVQGSA-N
XLogP2.28
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-chloro-3-methyl-3,4-dihydroazocine-7-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 2-chloro-3-methyl-3,4-dihydroazocine-7-carboxylate?
The IUPAC name of methyl 2-chloro-3-methyl-3,4-dihydroazocine-7-carboxylate (CID 123448497) is methyl 2-chloro-3-methyl-3,4-dihydroazocine-7-carboxylate.
What is the SMILES notation for methyl 2-chloro-3-methyl-3,4-dihydroazocine-7-carboxylate?
The canonical SMILES for methyl 2-chloro-3-methyl-3,4-dihydroazocine-7-carboxylate is COC(=O)C1=C/N=C(/Cl)C(C)CC=C1.
What is the InChIKey of methyl 2-chloro-3-methyl-3,4-dihydroazocine-7-carboxylate?
The InChIKey is RKLQCDPVADNHAZ-FHHAFVQGSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-7-4-3-5-8(10(13)14-2)6-12-9(7)11/h3,5-7H,4H2,1-2H3/b5-3?,8-6?,12-9+.
What are the key properties of methyl 2-chloro-3-methyl-3,4-dihydroazocine-7-carboxylate?
methyl 2-chloro-3-methyl-3,4-dihydroazocine-7-carboxylate has a molecular weight of 213.66 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-methyl-3,4-dihydroazocine-7-carboxylate is sourced from PubChem (CID 123448497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).