(E)-4-(2-methyl-3-nitroanilino)-4-oxobut-2-enoic acid

C11H10N2O5 — CID 675845

IUPAC(E)-4-(2-methyl-3-nitroanilino)-4-oxobut-2-enoic acid
SMILESCc1c(NC(=O)/C=C/C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O5/c1-7-8(3-2-4-9(7)13(17)18)12-10(14)5-6-11(15)16/h2-6H,1H3,(H,12,14)(H,15,16)/b6-5+
InChIKeyVGTIHPBDEOOTNO-AATRIKPKSA-N
MW250.21 g/mol
LogP1.48
Rot. Bonds4

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

(E)-4-(2-methyl-3-nitroanilino)-4-oxobut-2-enoic acid (PubChem CID 675845) has the molecular formula C11H10N2O5 and a molecular weight of 250.21 g/mol. Its IUPAC name is (E)-4-(2-methyl-3-nitroanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-methyl-3-nitroanilino)-4-oxobut-2-enoic acid
PubChem CID675845
Molecular FormulaC11H10N2O5
Molecular Weight250.21 g/mol
Exact Mass250.06
IUPAC Name(E)-4-(2-methyl-3-nitroanilino)-4-oxobut-2-enoic acid
SMILESCc1c(NC(=O)/C=C/C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O5/c1-7-8(3-2-4-9(7)13(17)18)12-10(14)5-6-11(15)16/h2-6H,1H3,(H,12,14)(H,15,16)/b6-5+
InChIKeyVGTIHPBDEOOTNO-AATRIKPKSA-N
XLogP1.48
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.48
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-Acetamidocinnamic acid
CID 5357155
N-(5-Nitro-ortho-tolyl)-maleimide
CID 708370
N-(4-Methyl-3-nitrophenyl)acetamide
CID 73133
(2Z)-4-[(4-nitrophenyl)amino]-4-oxobut-2-enoic acid
CID 2829320
5-Nitro-1,2-dihydroquinolin-2-one
CID 243776
1-(4-Methyl-3,5-dinitrophenyl)pyrrole-2,5-dione
CID 248597
(E)-3-(2-nitrophenyl)-N-phenylprop-2-enamide
CID 690172
ethyl (E)-4-(3-nitroanilino)-4-oxobut-2-enoate
CID 2140300
(2Z)-3-(2-nitrophenyl)-N-phenylacrylamide
CID 2189029
2-(Acetylamino)-3-(4-nitrophenyl)acrylic acid
CID 5408585
4-{2-Nitro-4,6-dimethylanilino}-4-oxo-2-butenoic acid
CID 11836535
methyl (Z)-4-(3-nitroanilino)-4-oxobut-2-enoate
CID 12005927

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-methyl-3-nitroanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(2-methyl-3-nitroanilino)-4-oxobut-2-enoic acid (CID 675845) is (E)-4-(2-methyl-3-nitroanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2-methyl-3-nitroanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(2-methyl-3-nitroanilino)-4-oxobut-2-enoic acid is Cc1c(NC(=O)/C=C/C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of (E)-4-(2-methyl-3-nitroanilino)-4-oxobut-2-enoic acid?
The InChIKey is VGTIHPBDEOOTNO-AATRIKPKSA-N. The full InChI is InChI=1S/C11H10N2O5/c1-7-8(3-2-4-9(7)13(17)18)12-10(14)5-6-11(15)16/h2-6H,1H3,(H,12,14)(H,15,16)/b6-5+.
What are the key properties of (E)-4-(2-methyl-3-nitroanilino)-4-oxobut-2-enoic acid?
(E)-4-(2-methyl-3-nitroanilino)-4-oxobut-2-enoic acid has a molecular weight of 250.21 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-methyl-3-nitroanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 675845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).