2-(2-cyano-3-methylanilino)-2-oxoacetic acid

C10H8N2O3 — CID 12715815

IUPAC2-(2-cyano-3-methylanilino)-2-oxoacetic acid
SMILESCc1cccc(NC(=O)C(=O)O)c1C#N
InChIInChI=1S/C10H8N2O3/c1-6-3-2-4-8(7(6)5-11)12-9(13)10(14)15/h2-4H,1H3,(H,12,13)(H,14,15)
InChIKeyXLCNVNFZQJZTTQ-UHFFFAOYSA-N
MW204.18 g/mol
LogP0.89
Rot. Bonds1

About 2-(2-cyano-3-methylanilino)-2-oxoacetic acid

2-(2-cyano-3-methylanilino)-2-oxoacetic acid (PubChem CID 12715815) has the molecular formula C10H8N2O3 and a molecular weight of 204.18 g/mol. Its IUPAC name is 2-(2-cyano-3-methylanilino)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(2-cyano-3-methylanilino)-2-oxoacetic acid
PubChem CID12715815
Molecular FormulaC10H8N2O3
Molecular Weight204.18 g/mol
Exact Mass204.05
IUPAC Name2-(2-cyano-3-methylanilino)-2-oxoacetic acid
SMILESCc1cccc(NC(=O)C(=O)O)c1C#N
InChIInChI=1S/C10H8N2O3/c1-6-3-2-4-8(7(6)5-11)12-9(13)10(14)15/h2-4H,1H3,(H,12,13)(H,14,15)
InChIKeyXLCNVNFZQJZTTQ-UHFFFAOYSA-N
XLogP0.89
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyano-3-methylphenyl)-2-(methylamino)acetamide
CID 107804985
2-[(2-cyano-3-methylphenyl)carbamoylamino]acetic acid
CID 107799973
1-(2-cyano-3-methylphenyl)-3-ethylurea
CID 103710079
2-amino-N-(2-cyano-3-methylphenyl)propanamide
CID 107804990
N-(2-cyano-3-methylphenyl)-4-iodobenzamide
CID 113241623
(2R)-2-[(2-cyano-3-methylphenyl)carbamoylamino]propanoic acid
CID 107799913
2-[(2-cyano-3-methylphenyl)carbamoyl-methylamino]acetic acid
CID 114002681
N-(2-cyano-3-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 107805244
N-(2-cyano-3-methylphenyl)-5-hydroxypentanamide
CID 107801603
N-(2-cyano-3-methylphenyl)-3-hydroxy-2-methylbenzamide
CID 107799224
N-(2-cyano-3-methylphenyl)-3-hydroxybenzamide
CID 107799227
N-(2-cyano-3-methylphenyl)-2-(prop-2-ynylamino)acetamide
CID 114003133

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-3-methylanilino)-2-oxoacetic acid?
The IUPAC name of 2-(2-cyano-3-methylanilino)-2-oxoacetic acid (CID 12715815) is 2-(2-cyano-3-methylanilino)-2-oxoacetic acid.
What is the SMILES notation for 2-(2-cyano-3-methylanilino)-2-oxoacetic acid?
The canonical SMILES for 2-(2-cyano-3-methylanilino)-2-oxoacetic acid is Cc1cccc(NC(=O)C(=O)O)c1C#N.
What is the InChIKey of 2-(2-cyano-3-methylanilino)-2-oxoacetic acid?
The InChIKey is XLCNVNFZQJZTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3/c1-6-3-2-4-8(7(6)5-11)12-9(13)10(14)15/h2-4H,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-(2-cyano-3-methylanilino)-2-oxoacetic acid?
2-(2-cyano-3-methylanilino)-2-oxoacetic acid has a molecular weight of 204.18 g/mol, XLogP of 0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-3-methylanilino)-2-oxoacetic acid is sourced from PubChem (CID 12715815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).