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

C13H16N2O5 — CID 103496518

IUPAC2,3-dimethyl-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C13H16N2O5/c1-7-4-5-10(15(19)20)6-11(7)14-12(16)8(2)9(3)13(17)18/h4-6,8-9H,1-3H3,(H,14,16)(H,17,18)
InChIKeyIOOVRQVVPSXKMC-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.20
Rot. Bonds5

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

2,3-dimethyl-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid (PubChem CID 103496518) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2,3-dimethyl-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
PubChem CID103496518
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2,3-dimethyl-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C13H16N2O5/c1-7-4-5-10(15(19)20)6-11(7)14-12(16)8(2)9(3)13(17)18/h4-6,8-9H,1-3H3,(H,14,16)(H,17,18)
InChIKeyIOOVRQVVPSXKMC-UHFFFAOYSA-N
XLogP2.20
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.20
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-acetamido-N-(2-methyl-5-nitrophenyl)propanamide
CID 78783908
4-(2,4-dimethyl-5-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103499176
3-[(3-carboxy-2-methylbutanoyl)amino]-4-methylbenzoic acid
CID 103497242
1-(2-methyl-5-nitrophenyl)-3-(2-methylphenyl)urea
CID 19165614
2-benzylsulfanyl-N-(2-methyl-5-nitrophenyl)propanamide
CID 23858683
2-cyano-N-(2-methyl-5-nitrophenyl)butanamide
CID 114009708
2-(2,5-dimethylphenoxy)-N-(2-methyl-5-nitrophenyl)propanamide
CID 4944716
(2S)-2-(4-methoxyphenoxy)-N-(2-methyl-5-nitrophenyl)propanamide
CID 719492
(2-methyl-5-nitroanilino)carbamic acid
CID 174219510
1-ethyl-3-(2-methyl-5-nitrophenyl)urea
CID 103600891
(2R)-N-(2-methyl-5-nitrophenyl)-2-(4-propan-2-ylphenoxy)propanamide
CID 9239004
2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-5-nitrophenyl)propanamide
CID 2939389

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid?
The IUPAC name of 2,3-dimethyl-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid (CID 103496518) is 2,3-dimethyl-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2,3-dimethyl-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid?
The canonical SMILES for 2,3-dimethyl-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid is Cc1ccc([N+](=O)[O-])cc1NC(=O)C(C)C(C)C(=O)O.
What is the InChIKey of 2,3-dimethyl-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid?
The InChIKey is IOOVRQVVPSXKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-7-4-5-10(15(19)20)6-11(7)14-12(16)8(2)9(3)13(17)18/h4-6,8-9H,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 2,3-dimethyl-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid?
2,3-dimethyl-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid has a molecular weight of 280.28 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 103496518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).