2-(4-methyl-2,6-dinitroanilino)-2-phenylacetic acid

C15H13N3O6 — CID 3781177

IUPAC2-(4-methyl-2,6-dinitroanilino)-2-phenylacetic acid
SMILESCc1cc([N+](=O)[O-])c(NC(C(=O)O)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O6/c1-9-7-11(17(21)22)14(12(8-9)18(23)24)16-13(15(19)20)10-5-3-2-4-6-10/h2-8,13,16H,1H3,(H,19,20)
InChIKeySNMOAVZSSXUKTI-UHFFFAOYSA-N
MW331.28 g/mol
LogP3.05
Rot. Bonds6

About 2-(4-methyl-2,6-dinitroanilino)-2-phenylacetic acid

2-(4-methyl-2,6-dinitroanilino)-2-phenylacetic acid (PubChem CID 3781177) has the molecular formula C15H13N3O6 and a molecular weight of 331.28 g/mol. Its IUPAC name is 2-(4-methyl-2,6-dinitroanilino)-2-phenylacetic acid.

Molecular Properties

Compound Name2-(4-methyl-2,6-dinitroanilino)-2-phenylacetic acid
PubChem CID3781177
Molecular FormulaC15H13N3O6
Molecular Weight331.28 g/mol
Exact Mass331.08
IUPAC Name2-(4-methyl-2,6-dinitroanilino)-2-phenylacetic acid
SMILESCc1cc([N+](=O)[O-])c(NC(C(=O)O)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O6/c1-9-7-11(17(21)22)14(12(8-9)18(23)24)16-13(15(19)20)10-5-3-2-4-6-10/h2-8,13,16H,1H3,(H,19,20)
InChIKeySNMOAVZSSXUKTI-UHFFFAOYSA-N
XLogP3.05
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-methyl-2,6-dinitroanilino)-2-phenylacetate
CID 7085200
2-(2,6-dibromo-4-methylanilino)-2-phenylacetic acid
CID 103236812
(2R)-2-(3,5-dinitroanilino)-2-phenylacetic acid
CID 14025295
2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetic acid
CID 62110473
2-(4-methyl-2,6-dinitroanilino)butanamide
CID 57083279
ethane;N-methyl-2-(4-methyl-2,6-dinitroanilino)propanamide
CID 165340031
2-(4-methyl-2,6-dinitrophenyl)-1,1-diphenylhydrazine
CID 22895095
2-(2-methoxy-4-nitroanilino)-2-phenylacetic acid
CID 70136769
2-(2,6-dinitroanilino)propanoic acid
CID 89114421
(2S)-2-(2-methoxyanilino)-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 9345172
(2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;ethane
CID 144760970
(2R)-2-anilino-2-phenylacetic acid
CID 6999890

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2,6-dinitroanilino)-2-phenylacetic acid?
The IUPAC name of 2-(4-methyl-2,6-dinitroanilino)-2-phenylacetic acid (CID 3781177) is 2-(4-methyl-2,6-dinitroanilino)-2-phenylacetic acid.
What is the SMILES notation for 2-(4-methyl-2,6-dinitroanilino)-2-phenylacetic acid?
The canonical SMILES for 2-(4-methyl-2,6-dinitroanilino)-2-phenylacetic acid is Cc1cc([N+](=O)[O-])c(NC(C(=O)O)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-methyl-2,6-dinitroanilino)-2-phenylacetic acid?
The InChIKey is SNMOAVZSSXUKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O6/c1-9-7-11(17(21)22)14(12(8-9)18(23)24)16-13(15(19)20)10-5-3-2-4-6-10/h2-8,13,16H,1H3,(H,19,20).
What are the key properties of 2-(4-methyl-2,6-dinitroanilino)-2-phenylacetic acid?
2-(4-methyl-2,6-dinitroanilino)-2-phenylacetic acid has a molecular weight of 331.28 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2,6-dinitroanilino)-2-phenylacetic acid is sourced from PubChem (CID 3781177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).