methyl (E)-4-(4-nitroanilino)-4-oxobut-2-enoate

C11H10N2O5 — CID 12621204

IUPACmethyl (E)-4-(4-nitroanilino)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H10N2O5/c1-18-11(15)7-6-10(14)12-8-2-4-9(5-3-8)13(16)17/h2-7H,1H3,(H,12,14)/b7-6+
InChIKeyZIVKCGURRCXYBT-VOTSOKGWSA-N
MW250.21 g/mol
LogP1.26
Rot. Bonds4

About methyl (E)-4-(4-nitroanilino)-4-oxobut-2-enoate

methyl (E)-4-(4-nitroanilino)-4-oxobut-2-enoate (PubChem CID 12621204) has the molecular formula C11H10N2O5 and a molecular weight of 250.21 g/mol. Its IUPAC name is methyl (E)-4-(4-nitroanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(4-nitroanilino)-4-oxobut-2-enoate
PubChem CID12621204
Molecular FormulaC11H10N2O5
Molecular Weight250.21 g/mol
Exact Mass250.06
IUPAC Namemethyl (E)-4-(4-nitroanilino)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H10N2O5/c1-18-11(15)7-6-10(14)12-8-2-4-9(5-3-8)13(16)17/h2-7H,1H3,(H,12,14)/b7-6+
InChIKeyZIVKCGURRCXYBT-VOTSOKGWSA-N
XLogP1.26
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.26
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(4-nitroanilino)-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-(4-nitroanilino)-4-oxobut-2-enoate (CID 12621204) is methyl (E)-4-(4-nitroanilino)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-(4-nitroanilino)-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-(4-nitroanilino)-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (E)-4-(4-nitroanilino)-4-oxobut-2-enoate?
The InChIKey is ZIVKCGURRCXYBT-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H10N2O5/c1-18-11(15)7-6-10(14)12-8-2-4-9(5-3-8)13(16)17/h2-7H,1H3,(H,12,14)/b7-6+.
What are the key properties of methyl (E)-4-(4-nitroanilino)-4-oxobut-2-enoate?
methyl (E)-4-(4-nitroanilino)-4-oxobut-2-enoate has a molecular weight of 250.21 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(4-nitroanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 12621204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).