2-(4-methylanilino)-2-oxoacetic acid

C9H9NO3 — CID 2305480

IUPAC2-(4-methylanilino)-2-oxoacetic acid
SMILESCc1ccc(NC(=O)C(=O)O)cc1
InChIInChI=1S/C9H9NO3/c1-6-2-4-7(5-3-6)10-8(11)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
InChIKeyCOJGVNSLWDCUHP-UHFFFAOYSA-N
MW179.17 g/mol
LogP1.02
Rot. Bonds1

About 2-(4-methylanilino)-2-oxoacetic acid

2-(4-methylanilino)-2-oxoacetic acid (PubChem CID 2305480) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 2-(4-methylanilino)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(4-methylanilino)-2-oxoacetic acid
PubChem CID2305480
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name2-(4-methylanilino)-2-oxoacetic acid
SMILESCc1ccc(NC(=O)C(=O)O)cc1
InChIInChI=1S/C9H9NO3/c1-6-2-4-7(5-3-6)10-8(11)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
InChIKeyCOJGVNSLWDCUHP-UHFFFAOYSA-N
XLogP1.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylanilino)-2-oxoacetic acid?
The IUPAC name of 2-(4-methylanilino)-2-oxoacetic acid (CID 2305480) is 2-(4-methylanilino)-2-oxoacetic acid.
What is the SMILES notation for 2-(4-methylanilino)-2-oxoacetic acid?
The canonical SMILES for 2-(4-methylanilino)-2-oxoacetic acid is Cc1ccc(NC(=O)C(=O)O)cc1.
What is the InChIKey of 2-(4-methylanilino)-2-oxoacetic acid?
The InChIKey is COJGVNSLWDCUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-6-2-4-7(5-3-6)10-8(11)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-(4-methylanilino)-2-oxoacetic acid?
2-(4-methylanilino)-2-oxoacetic acid has a molecular weight of 179.17 g/mol, XLogP of 1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylanilino)-2-oxoacetic acid is sourced from PubChem (CID 2305480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).