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

C14H16N2O5 — CID 76992988

IUPAC4-(4-ethyl-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCc1ccc(NC(=O)C(C)=C(C)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O5/c1-4-10-5-6-11(7-12(10)16(20)21)15-13(17)8(2)9(3)14(18)19/h5-7H,4H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyNICAJSJVZYXICH-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.52
Rot. Bonds5

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

4-(4-ethyl-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76992988) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 4-(4-ethyl-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(4-ethyl-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76992988
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name4-(4-ethyl-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCc1ccc(NC(=O)C(C)=C(C)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O5/c1-4-10-5-6-11(7-12(10)16(20)21)15-13(17)8(2)9(3)14(18)19/h5-7H,4H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyNICAJSJVZYXICH-UHFFFAOYSA-N
XLogP2.52
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.52
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

4-(4-chloro-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991515
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CID 87044112
N-(4-ethyl-3-nitrophenyl)-4-hydroxybutanamide
CID 79204865
2-amino-N-(4-ethyl-3-nitrophenyl)butanamide
CID 43713228
N'-(4-ethyl-3-nitrophenyl)-N-(3-methoxypropyl)oxamide
CID 86995402
2-(4-ethyl-3-nitroanilino)propanoic acid
CID 66172517
N-(4-ethyl-3-nitrophenyl)cyclopentanecarboxamide
CID 34655093
4-bromo-N-(4-ethyl-3-nitrophenyl)benzamide
CID 60739029
N-(4-ethyl-3-nitrophenyl)-5-hydroxypentanamide
CID 79199585
N-(4-ethyl-3-nitrophenyl)-2-methyl-3-(methylamino)propanamide
CID 79196522

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethyl-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(4-ethyl-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76992988) is 4-(4-ethyl-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(4-ethyl-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(4-ethyl-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid is CCc1ccc(NC(=O)C(C)=C(C)C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-ethyl-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is NICAJSJVZYXICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-4-10-5-6-11(7-12(10)16(20)21)15-13(17)8(2)9(3)14(18)19/h5-7H,4H2,1-3H3,(H,15,17)(H,18,19).
What are the key properties of 4-(4-ethyl-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
4-(4-ethyl-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 292.29 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethyl-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).