3-cyano-2-methoxycarbonylbenzoic acid

C10H7NO4 — CID 91882336

IUPAC3-cyano-2-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1c(C#N)cccc1C(=O)O
InChIInChI=1S/C10H7NO4/c1-15-10(14)8-6(5-11)3-2-4-7(8)9(12)13/h2-4H,1H3,(H,12,13)
InChIKeyRYTPRXAPGPNJIA-UHFFFAOYSA-N
MW205.17 g/mol
LogP1.04
Rot. Bonds2

About 3-cyano-2-methoxycarbonylbenzoic acid

3-cyano-2-methoxycarbonylbenzoic acid (PubChem CID 91882336) has the molecular formula C10H7NO4 and a molecular weight of 205.17 g/mol. Its IUPAC name is 3-cyano-2-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name3-cyano-2-methoxycarbonylbenzoic acid
PubChem CID91882336
Molecular FormulaC10H7NO4
Molecular Weight205.17 g/mol
Exact Mass205.04
IUPAC Name3-cyano-2-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1c(C#N)cccc1C(=O)O
InChIInChI=1S/C10H7NO4/c1-15-10(14)8-6(5-11)3-2-4-7(8)9(12)13/h2-4H,1H3,(H,12,13)
InChIKeyRYTPRXAPGPNJIA-UHFFFAOYSA-N
XLogP1.04
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3-bromopropanoyl)-6-cyanobenzoate
CID 134649369
2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate
CID 91882348
methyl 2-bromo-6-cyanobenzoate
CID 91882284
2-carbamoylbenzoic acid;methyl 2-cyanobenzoate
CID 157481370
2-methoxycarbonyl-3-methylsulfanylbenzoic acid
CID 91880800
methyl 3-cyano-2-fluorobenzoate
CID 91882344
methyl 2-cyano-6-(2-cyanoethyl)benzoate
CID 134649255
3-acetyloxy-2-methoxycarbonylbenzoic acid
CID 138974529
methyl 3-cyano-2-propan-2-yloxybenzoate
CID 134655755
3-cyano-2-(ethylamino)benzoic acid
CID 66674956
methyl 6-cyano-3-fluoro-2-methylbenzoate
CID 130925173
methyl 6-cyano-2,3-diiodobenzoate
CID 130923706

Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-methoxycarbonylbenzoic acid?
The IUPAC name of 3-cyano-2-methoxycarbonylbenzoic acid (CID 91882336) is 3-cyano-2-methoxycarbonylbenzoic acid.
What is the SMILES notation for 3-cyano-2-methoxycarbonylbenzoic acid?
The canonical SMILES for 3-cyano-2-methoxycarbonylbenzoic acid is COC(=O)c1c(C#N)cccc1C(=O)O.
What is the InChIKey of 3-cyano-2-methoxycarbonylbenzoic acid?
The InChIKey is RYTPRXAPGPNJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO4/c1-15-10(14)8-6(5-11)3-2-4-7(8)9(12)13/h2-4H,1H3,(H,12,13).
What are the key properties of 3-cyano-2-methoxycarbonylbenzoic acid?
3-cyano-2-methoxycarbonylbenzoic acid has a molecular weight of 205.17 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-methoxycarbonylbenzoic acid is sourced from PubChem (CID 91882336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).