3-methoxycarbonylbenzoic acid

C9H8O4 — CID 601880

IUPAC3-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C9H8O4/c1-13-9(12)7-4-2-3-6(5-7)8(10)11/h2-5H,1H3,(H,10,11)
InChIKeyWMZNGTSLFSJHMZ-UHFFFAOYSA-N
MW180.16 g/mol
LogP1.17
Rot. Bonds2

About 3-methoxycarbonylbenzoic acid

3-methoxycarbonylbenzoic acid (PubChem CID 601880) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 3-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name3-methoxycarbonylbenzoic acid
PubChem CID601880
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name3-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C9H8O4/c1-13-9(12)7-4-2-3-6(5-7)8(10)11/h2-5H,1H3,(H,10,11)
InChIKeyWMZNGTSLFSJHMZ-UHFFFAOYSA-N
XLogP1.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonylbenzoic acid?
The IUPAC name of 3-methoxycarbonylbenzoic acid (CID 601880) is 3-methoxycarbonylbenzoic acid.
What is the SMILES notation for 3-methoxycarbonylbenzoic acid?
The canonical SMILES for 3-methoxycarbonylbenzoic acid is COC(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-methoxycarbonylbenzoic acid?
The InChIKey is WMZNGTSLFSJHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c1-13-9(12)7-4-2-3-6(5-7)8(10)11/h2-5H,1H3,(H,10,11).
What are the key properties of 3-methoxycarbonylbenzoic acid?
3-methoxycarbonylbenzoic acid has a molecular weight of 180.16 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonylbenzoic acid is sourced from PubChem (CID 601880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).