5-cyano-2-methoxy-3-methoxycarbonylbenzoic acid

C11H9NO5 — CID 117100473

IUPAC5-cyano-2-methoxy-3-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1cc(C#N)cc(C(=O)O)c1OC
InChIInChI=1S/C11H9NO5/c1-16-9-7(10(13)14)3-6(5-12)4-8(9)11(15)17-2/h3-4H,1-2H3,(H,13,14)
InChIKeyUTBYAYADTFCVFV-UHFFFAOYSA-N
MW235.19 g/mol
LogP1.05
Rot. Bonds3

About 5-cyano-2-methoxy-3-methoxycarbonylbenzoic acid

5-cyano-2-methoxy-3-methoxycarbonylbenzoic acid (PubChem CID 117100473) has the molecular formula C11H9NO5 and a molecular weight of 235.19 g/mol. Its IUPAC name is 5-cyano-2-methoxy-3-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name5-cyano-2-methoxy-3-methoxycarbonylbenzoic acid
PubChem CID117100473
Molecular FormulaC11H9NO5
Molecular Weight235.19 g/mol
Exact Mass235.05
IUPAC Name5-cyano-2-methoxy-3-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1cc(C#N)cc(C(=O)O)c1OC
InChIInChI=1S/C11H9NO5/c1-16-9-7(10(13)14)3-6(5-12)4-8(9)11(15)17-2/h3-4H,1-2H3,(H,13,14)
InChIKeyUTBYAYADTFCVFV-UHFFFAOYSA-N
XLogP1.05
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-cyano-2-methoxy-3-methoxycarbonylbenzoic acid 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

5-cyano-2-methoxy-3-methylbenzoic acid
CID 131074131
5-cyano-2-methoxy-3-(trifluoromethyl)benzoic acid
CID 83668804
methyl 5-cyano-2-methoxy-3-(trifluoromethylsulfanyl)benzoate
CID 134647203
methyl 5-cyano-3-methyl-2-(trifluoromethoxy)benzoate
CID 134649679
methyl 2,3-dibromo-5-cyanobenzoate
CID 130775471
methyl 5-cyano-2-(hydroxymethyl)-3-methylbenzoate
CID 131589844
methyl 5-cyano-2-(difluoromethoxy)-3-hydroxybenzoate
CID 134646589
methyl 5-cyano-3-fluoro-2-methylbenzoate
CID 117283365
methyl 5-cyano-3-sulfanyl-2-(trifluoromethoxy)benzoate
CID 134647673
methyl 5-cyano-3-methyl-2-(trifluoromethyl)benzoate
CID 134648189
lithium;4-cyano-2-methylbenzoic acid;methyl 4-cyano-2-methylbenzoate;hydroxide;hydrate
CID 158915080
methyl 2-chloro-5-cyanobenzoate
CID 16659388

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-methoxy-3-methoxycarbonylbenzoic acid?
The IUPAC name of 5-cyano-2-methoxy-3-methoxycarbonylbenzoic acid (CID 117100473) is 5-cyano-2-methoxy-3-methoxycarbonylbenzoic acid.
What is the SMILES notation for 5-cyano-2-methoxy-3-methoxycarbonylbenzoic acid?
The canonical SMILES for 5-cyano-2-methoxy-3-methoxycarbonylbenzoic acid is COC(=O)c1cc(C#N)cc(C(=O)O)c1OC.
What is the InChIKey of 5-cyano-2-methoxy-3-methoxycarbonylbenzoic acid?
The InChIKey is UTBYAYADTFCVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5/c1-16-9-7(10(13)14)3-6(5-12)4-8(9)11(15)17-2/h3-4H,1-2H3,(H,13,14).
What are the key properties of 5-cyano-2-methoxy-3-methoxycarbonylbenzoic acid?
5-cyano-2-methoxy-3-methoxycarbonylbenzoic acid has a molecular weight of 235.19 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-methoxy-3-methoxycarbonylbenzoic acid is sourced from PubChem (CID 117100473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).