3-carbamoyl-5-methylbenzoic acid

C9H9NO3 — CID 71757251

IUPAC3-carbamoyl-5-methylbenzoic acid
SMILESCc1cc(C(N)=O)cc(C(=O)O)c1
InChIInChI=1S/C9H9NO3/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3,(H2,10,11)(H,12,13)
InChIKeyGTOMWHYPNDSLKQ-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.79
Rot. Bonds2

About 3-carbamoyl-5-methylbenzoic acid

3-carbamoyl-5-methylbenzoic acid (PubChem CID 71757251) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 3-carbamoyl-5-methylbenzoic acid.

Molecular Properties

Compound Name3-carbamoyl-5-methylbenzoic acid
PubChem CID71757251
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name3-carbamoyl-5-methylbenzoic acid
SMILESCc1cc(C(N)=O)cc(C(=O)O)c1
InChIInChI=1S/C9H9NO3/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3,(H2,10,11)(H,12,13)
InChIKeyGTOMWHYPNDSLKQ-UHFFFAOYSA-N
XLogP0.79
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-5-methylbenzoic acid?
The IUPAC name of 3-carbamoyl-5-methylbenzoic acid (CID 71757251) is 3-carbamoyl-5-methylbenzoic acid.
What is the SMILES notation for 3-carbamoyl-5-methylbenzoic acid?
The canonical SMILES for 3-carbamoyl-5-methylbenzoic acid is Cc1cc(C(N)=O)cc(C(=O)O)c1.
What is the InChIKey of 3-carbamoyl-5-methylbenzoic acid?
The InChIKey is GTOMWHYPNDSLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3,(H2,10,11)(H,12,13).
What are the key properties of 3-carbamoyl-5-methylbenzoic acid?
3-carbamoyl-5-methylbenzoic acid has a molecular weight of 179.17 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-5-methylbenzoic acid is sourced from PubChem (CID 71757251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).