2,3-dimethyl-4-(4-methyl-2-nitroanilino)-4-oxobut-2-enoic acid

C13H14N2O5 — CID 76992857

IUPAC2,3-dimethyl-4-(4-methyl-2-nitroanilino)-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)Nc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O5/c1-7-4-5-10(11(6-7)15(19)20)14-12(16)8(2)9(3)13(17)18/h4-6H,1-3H3,(H,14,16)(H,17,18)
InChIKeyNAKGJCQVLCIEMU-UHFFFAOYSA-N
MW278.26 g/mol
LogP2.26
Rot. Bonds4

About 2,3-dimethyl-4-(4-methyl-2-nitroanilino)-4-oxobut-2-enoic acid

2,3-dimethyl-4-(4-methyl-2-nitroanilino)-4-oxobut-2-enoic acid (PubChem CID 76992857) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 2,3-dimethyl-4-(4-methyl-2-nitroanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-(4-methyl-2-nitroanilino)-4-oxobut-2-enoic acid
PubChem CID76992857
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name2,3-dimethyl-4-(4-methyl-2-nitroanilino)-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)Nc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O5/c1-7-4-5-10(11(6-7)15(19)20)14-12(16)8(2)9(3)13(17)18/h4-6H,1-3H3,(H,14,16)(H,17,18)
InChIKeyNAKGJCQVLCIEMU-UHFFFAOYSA-N
XLogP2.26
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(4-methyl-2-nitrophenyl)acetamide
CID 3415346
N,N'-bis(4-methyl-2-nitrophenyl)pentanediamide
CID 4123173
2-(methylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 43218210
1-(4-methyl-2-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 116657554
[(E)-[(2Z)-2-[(4-methyl-2-nitrophenyl)carbamoyloxyimino]ethylidene]amino] N-(4-methyl-2-nitrophenyl)carbamate
CID 51064197
2-[(4-methyl-2-nitrophenyl)carbamoyl]-3-nitrobenzoic acid
CID 4227551
4-(4-ethyl-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992988
4-(4-methyl-2-nitroanilino)benzoic acid
CID 43172016
[4-[acetyl(methyl)amino]-2-nitrophenyl]carbamic acid
CID 21455151
2-(benzhydrylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 7778820
1-cyano-N-(4-methyl-2-nitrophenyl)cyclopropane-1-carboxamide
CID 107857068
ethyl N-(4-methyl-2-nitrophenyl)carbamate;4-methyl-2-nitroaniline
CID 87985494

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-(4-methyl-2-nitroanilino)-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-(4-methyl-2-nitroanilino)-4-oxobut-2-enoic acid (CID 76992857) is 2,3-dimethyl-4-(4-methyl-2-nitroanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-(4-methyl-2-nitroanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-(4-methyl-2-nitroanilino)-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)Nc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of 2,3-dimethyl-4-(4-methyl-2-nitroanilino)-4-oxobut-2-enoic acid?
The InChIKey is NAKGJCQVLCIEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-7-4-5-10(11(6-7)15(19)20)14-12(16)8(2)9(3)13(17)18/h4-6H,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 2,3-dimethyl-4-(4-methyl-2-nitroanilino)-4-oxobut-2-enoic acid?
2,3-dimethyl-4-(4-methyl-2-nitroanilino)-4-oxobut-2-enoic acid has a molecular weight of 278.26 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-(4-methyl-2-nitroanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).