4-[(E)-N-anilino-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylic acid

C13H13N3O3 — CID 46229692

IUPAC4-[(E)-N-anilino-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylic acid
SMILESC/C(=N\Nc1ccccc1)c1c(C(=O)O)noc1C
InChIInChI=1S/C13H13N3O3/c1-8(14-15-10-6-4-3-5-7-10)11-9(2)19-16-12(11)13(17)18/h3-7,15H,1-2H3,(H,17,18)/b14-8+
InChIKeyZVLNOUYWFKFJDB-RIYZIHGNSA-N
MW259.26 g/mol
LogP2.52
Rot. Bonds4

About 4-[(E)-N-anilino-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylic acid

4-[(E)-N-anilino-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylic acid (PubChem CID 46229692) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 4-[(E)-N-anilino-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[(E)-N-anilino-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylic acid
PubChem CID46229692
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name4-[(E)-N-anilino-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylic acid
SMILESC/C(=N\Nc1ccccc1)c1c(C(=O)O)noc1C
InChIInChI=1S/C13H13N3O3/c1-8(14-15-10-6-4-3-5-7-10)11-9(2)19-16-12(11)13(17)18/h3-7,15H,1-2H3,(H,17,18)/b14-8+
InChIKeyZVLNOUYWFKFJDB-RIYZIHGNSA-N
XLogP2.52
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(N-anilino-C-methylcarbonimidoyl)benzoic acid
CID 2768362
N-[(Z)-1-(5-methyl-1,2-oxazol-3-yl)ethylideneamino]aniline
CID 11264385
5-benzyl-4-[(Z)-N-[3,5-bis(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-1,2-oxazole-3-carboxylic acid
CID 139600181
N-[1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)ethylideneamino]aniline
CID 2833445
4-(hydrazinecarbonyl)-5-methyl-1,2-oxazole-3-carboxylic acid
CID 66545777
ethane;N-[(Z)-1-phenylethylideneamino]aniline
CID 91599108
(1E)-N-phenylethanehydrazonoyl fluoride
CID 118400249
5-methyl-3-phenyl-N-(propan-2-ylideneamino)-1,2-oxazole-4-carboxamide
CID 165343278
2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)benzoic acid
CID 46398466
N'-anilino-2-oxopropanimidamide
CID 6340113
4,5-dimethyl-1,2-oxazole-3-carboxylic acid
CID 7018552
ethyl 4-(N-anilino-C-methylcarbonimidoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3429475

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N-anilino-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 4-[(E)-N-anilino-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylic acid (CID 46229692) is 4-[(E)-N-anilino-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 4-[(E)-N-anilino-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 4-[(E)-N-anilino-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylic acid is C/C(=N\Nc1ccccc1)c1c(C(=O)O)noc1C.
What is the InChIKey of 4-[(E)-N-anilino-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylic acid?
The InChIKey is ZVLNOUYWFKFJDB-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-8(14-15-10-6-4-3-5-7-10)11-9(2)19-16-12(11)13(17)18/h3-7,15H,1-2H3,(H,17,18)/b14-8+.
What are the key properties of 4-[(E)-N-anilino-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylic acid?
4-[(E)-N-anilino-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylic acid has a molecular weight of 259.26 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-anilino-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 46229692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).