(E)-4-(2-methyl-5-nitroanilino)-4-oxobut-2-enoic acid

C11H10N2O5 — CID 668202

IUPAC(E)-4-(2-methyl-5-nitroanilino)-4-oxobut-2-enoic acid
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H10N2O5/c1-7-2-3-8(13(17)18)6-9(7)12-10(14)4-5-11(15)16/h2-6H,1H3,(H,12,14)(H,15,16)/b5-4+
InChIKeyXNBQISQCUQYJKW-SNAWJCMRSA-N
MW250.21 g/mol
LogP1.48
Rot. Bonds4

About (E)-4-(2-methyl-5-nitroanilino)-4-oxobut-2-enoic acid

(E)-4-(2-methyl-5-nitroanilino)-4-oxobut-2-enoic acid (PubChem CID 668202) has the molecular formula C11H10N2O5 and a molecular weight of 250.21 g/mol. Its IUPAC name is (E)-4-(2-methyl-5-nitroanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-methyl-5-nitroanilino)-4-oxobut-2-enoic acid
PubChem CID668202
Molecular FormulaC11H10N2O5
Molecular Weight250.21 g/mol
Exact Mass250.06
IUPAC Name(E)-4-(2-methyl-5-nitroanilino)-4-oxobut-2-enoic acid
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H10N2O5/c1-7-2-3-8(13(17)18)6-9(7)12-10(14)4-5-11(15)16/h2-6H,1H3,(H,12,14)(H,15,16)/b5-4+
InChIKeyXNBQISQCUQYJKW-SNAWJCMRSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-methyl-5-nitroanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(2-methyl-5-nitroanilino)-4-oxobut-2-enoic acid (CID 668202) is (E)-4-(2-methyl-5-nitroanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2-methyl-5-nitroanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(2-methyl-5-nitroanilino)-4-oxobut-2-enoic acid is Cc1ccc([N+](=O)[O-])cc1NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-(2-methyl-5-nitroanilino)-4-oxobut-2-enoic acid?
The InChIKey is XNBQISQCUQYJKW-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H10N2O5/c1-7-2-3-8(13(17)18)6-9(7)12-10(14)4-5-11(15)16/h2-6H,1H3,(H,12,14)(H,15,16)/b5-4+.
What are the key properties of (E)-4-(2-methyl-5-nitroanilino)-4-oxobut-2-enoic acid?
(E)-4-(2-methyl-5-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-5-nitroanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 668202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).