4-(2,4-dimethyl-5-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid

C14H18N2O5 — CID 103499176

IUPAC4-(2,4-dimethyl-5-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCc1cc(C)c([N+](=O)[O-])cc1NC(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-7-5-8(2)12(16(20)21)6-11(7)15-13(17)9(3)10(4)14(18)19/h5-6,9-10H,1-4H3,(H,15,17)(H,18,19)
InChIKeyDCNGNSCAQDRHPQ-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.51
Rot. Bonds5

About 4-(2,4-dimethyl-5-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid

4-(2,4-dimethyl-5-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103499176) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-(2,4-dimethyl-5-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,4-dimethyl-5-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103499176
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name4-(2,4-dimethyl-5-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCc1cc(C)c([N+](=O)[O-])cc1NC(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-7-5-8(2)12(16(20)21)6-11(7)15-13(17)9(3)10(4)14(18)19/h5-6,9-10H,1-4H3,(H,15,17)(H,18,19)
InChIKeyDCNGNSCAQDRHPQ-UHFFFAOYSA-N
XLogP2.51
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2,3-dimethyl-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 103496518
2,3-dimethyl-4-(4-methyl-3-nitroanilino)-4-oxobutanoic acid
CID 103496212
(2S)-2-[(2,5-dimethyl-4-nitrophenyl)carbamoylamino]propanoic acid
CID 103145571
(2S)-2-amino-N-(2,5-dimethyl-4-nitrophenyl)-3-methylbutanamide
CID 103145485
3-chloro-N-(2,5-dimethyl-4-nitrophenyl)-2-methylpropanamide
CID 103145250
3-amino-N-(2,4-dimethyl-5-nitrophenyl)butanamide
CID 113449732
4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496515
(2S)-2-amino-N-(2,4-dimethyl-5-nitrophenyl)hexanamide
CID 107146529
5-amino-N-(2,4-dimethyl-5-nitrophenyl)-4-methylpentanamide
CID 104757782
(2R)-2-amino-N-(2,4-dimethyl-5-nitrophenyl)-4-methylsulfanylbutanamide
CID 104909036
1-(2,4-dimethyl-5-nitrophenyl)-3-prop-2-enylurea
CID 75508665
3-[(3-carboxy-2-methylbutanoyl)amino]-4-methylbenzoic acid
CID 103497242

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethyl-5-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(2,4-dimethyl-5-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid (CID 103499176) is 4-(2,4-dimethyl-5-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,4-dimethyl-5-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(2,4-dimethyl-5-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid is Cc1cc(C)c([N+](=O)[O-])cc1NC(=O)C(C)C(C)C(=O)O.
What is the InChIKey of 4-(2,4-dimethyl-5-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is DCNGNSCAQDRHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-7-5-8(2)12(16(20)21)6-11(7)15-13(17)9(3)10(4)14(18)19/h5-6,9-10H,1-4H3,(H,15,17)(H,18,19).
What are the key properties of 4-(2,4-dimethyl-5-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid?
4-(2,4-dimethyl-5-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethyl-5-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103499176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).