methyl isoquinoline-3-carboxylate

C11H9NO2 — CID 725374

IUPACmethyl isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2ccccc2cn1
InChIInChI=1S/C11H9NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-7H,1H3
InChIKeyZBCGBIZQNMVMPC-UHFFFAOYSA-N
MW187.20 g/mol
LogP2.02
Rot. Bonds1

About methyl isoquinoline-3-carboxylate

methyl isoquinoline-3-carboxylate (PubChem CID 725374) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is methyl isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl isoquinoline-3-carboxylate
PubChem CID725374
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Namemethyl isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2ccccc2cn1
InChIInChI=1S/C11H9NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-7H,1H3
InChIKeyZBCGBIZQNMVMPC-UHFFFAOYSA-N
XLogP2.02
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl isoquinoline-3-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

Fusaric Acid
CID 3442
Ibuprofen Piconol
CID 3673
Methyl quinoline-6-carboxylate
CID 736812
Isoquinoline-3-carboxylic acid
CID 124656
Ethyl 2-pyridinecarboxylate
CID 17307
Isoquinoline-1-carboxylic acid
CID 68092
Methyl isoquinoline-5-carboxylate
CID 313259
Methyl 6-pyridin-3-yl-2-naphthoate
CID 11594132
5-Ethylpicolinic acid
CID 120375
Dimethyl pyridine-2,4-dicarboxylate
CID 254545
methyl 4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]benzoate
CID 6070576
Ethyl 3,4-dimethylquinoline-2-carboxylate;hydrochloride
CID 16196364

Frequently Asked Questions

What is the IUPAC name of methyl isoquinoline-3-carboxylate?
The IUPAC name of methyl isoquinoline-3-carboxylate (CID 725374) is methyl isoquinoline-3-carboxylate.
What is the SMILES notation for methyl isoquinoline-3-carboxylate?
The canonical SMILES for methyl isoquinoline-3-carboxylate is COC(=O)c1cc2ccccc2cn1.
What is the InChIKey of methyl isoquinoline-3-carboxylate?
The InChIKey is ZBCGBIZQNMVMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-7H,1H3.
What are the key properties of methyl isoquinoline-3-carboxylate?
methyl isoquinoline-3-carboxylate has a molecular weight of 187.20 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl isoquinoline-3-carboxylate is sourced from PubChem (CID 725374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).