2-methoxycarbonylbenzoic acid

C9H8O4 — CID 20392

IUPAC2-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)
InChIKeyFNJSWIPFHMKRAT-UHFFFAOYSA-N
MW180.16 g/mol
LogP1.17
Rot. Bonds2

About 2-methoxycarbonylbenzoic acid

2-methoxycarbonylbenzoic acid (PubChem CID 20392) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 2-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-methoxycarbonylbenzoic acid
PubChem CID20392
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name2-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)
InChIKeyFNJSWIPFHMKRAT-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 2-methoxycarbonylbenzoic acid?
The IUPAC name of 2-methoxycarbonylbenzoic acid (CID 20392) is 2-methoxycarbonylbenzoic acid.
What is the SMILES notation for 2-methoxycarbonylbenzoic acid?
The canonical SMILES for 2-methoxycarbonylbenzoic acid is COC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-methoxycarbonylbenzoic acid?
The InChIKey is FNJSWIPFHMKRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11).
What are the key properties of 2-methoxycarbonylbenzoic acid?
2-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 2-methoxycarbonylbenzoic acid is sourced from PubChem (CID 20392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).