4-(4,5-dimethyl-2-nitroanilino)-4-oxobut-2-enoate

C12H11N2O5- — CID 7218076

IUPAC4-(4,5-dimethyl-2-nitroanilino)-4-oxobut-2-enoate
SMILESCc1cc(NC(=O)C=CC(=O)[O-])c([N+](=O)[O-])cc1C
InChIInChI=1S/C12H12N2O5/c1-7-5-9(10(14(18)19)6-8(7)2)13-11(15)3-4-12(16)17/h3-6H,1-2H3,(H,13,15)(H,16,17)/p-1
InChIKeyONTMQGIJPCFGIS-UHFFFAOYSA-M
MW263.23 g/mol
LogP0.46
Rot. Bonds4

About 4-(4,5-dimethyl-2-nitroanilino)-4-oxobut-2-enoate

4-(4,5-dimethyl-2-nitroanilino)-4-oxobut-2-enoate (PubChem CID 7218076) has the molecular formula C12H11N2O5- and a molecular weight of 263.23 g/mol. Its IUPAC name is 4-(4,5-dimethyl-2-nitroanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Name4-(4,5-dimethyl-2-nitroanilino)-4-oxobut-2-enoate
PubChem CID7218076
Molecular FormulaC12H11N2O5-
Molecular Weight263.23 g/mol
Exact Mass263.07
IUPAC Name4-(4,5-dimethyl-2-nitroanilino)-4-oxobut-2-enoate
SMILESCc1cc(NC(=O)C=CC(=O)[O-])c([N+](=O)[O-])cc1C
InChIInChI=1S/C12H12N2O5/c1-7-5-9(10(14(18)19)6-8(7)2)13-11(15)3-4-12(16)17/h3-6H,1-2H3,(H,13,15)(H,16,17)/p-1
InChIKeyONTMQGIJPCFGIS-UHFFFAOYSA-M
XLogP0.46
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.23
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(4,5-dimethyl-2-nitrophenyl)-3-methylurea
CID 115579896
4-(4-ethoxy-2-nitroanilino)-4-oxobut-2-enoate
CID 7175755
(E)-4-(5-chloro-2-methyl-4-nitroanilino)-4-oxobut-2-enoic acid
CID 104667808
N-(2,5-dimethyl-4-nitrophenyl)prop-2-enamide
CID 70500560
N-(4,5-dimethyl-2-nitrophenyl)-2-(propan-2-ylamino)acetamide
CID 60641044
1-(4,5-dimethyl-2-nitrophenyl)-3-propylurea
CID 113218271
5-bromo-N-(4,5-dimethyl-2-nitrophenyl)-4-methylthiophene-2-carboxamide
CID 79987721
N-(4,5-dimethyl-2-nitrophenyl)-2-methyl-3-(methylamino)propanamide
CID 79202126
2-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethoxy]acetic acid
CID 60708232
N-(cyanomethyl)-N'-(4,5-dimethyl-2-nitrophenyl)oxamide
CID 107856913
(2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)-4-methylpentanamide
CID 62099461
2-(butan-2-ylamino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 60647006

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethyl-2-nitroanilino)-4-oxobut-2-enoate?
The IUPAC name of 4-(4,5-dimethyl-2-nitroanilino)-4-oxobut-2-enoate (CID 7218076) is 4-(4,5-dimethyl-2-nitroanilino)-4-oxobut-2-enoate.
What is the SMILES notation for 4-(4,5-dimethyl-2-nitroanilino)-4-oxobut-2-enoate?
The canonical SMILES for 4-(4,5-dimethyl-2-nitroanilino)-4-oxobut-2-enoate is Cc1cc(NC(=O)C=CC(=O)[O-])c([N+](=O)[O-])cc1C.
What is the InChIKey of 4-(4,5-dimethyl-2-nitroanilino)-4-oxobut-2-enoate?
The InChIKey is ONTMQGIJPCFGIS-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12N2O5/c1-7-5-9(10(14(18)19)6-8(7)2)13-11(15)3-4-12(16)17/h3-6H,1-2H3,(H,13,15)(H,16,17)/p-1.
What are the key properties of 4-(4,5-dimethyl-2-nitroanilino)-4-oxobut-2-enoate?
4-(4,5-dimethyl-2-nitroanilino)-4-oxobut-2-enoate has a molecular weight of 263.23 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethyl-2-nitroanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 7218076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).