4-(4-ethoxy-2-nitroanilino)-4-oxobut-2-enoate

C12H11N2O6- — CID 7175755

IUPAC4-(4-ethoxy-2-nitroanilino)-4-oxobut-2-enoate
SMILESCCOc1ccc(NC(=O)C=CC(=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N2O6/c1-2-20-8-3-4-9(10(7-8)14(18)19)13-11(15)5-6-12(16)17/h3-7H,2H2,1H3,(H,13,15)(H,16,17)/p-1
InChIKeyFLESIQSNLIUBLG-UHFFFAOYSA-M
MW279.23 g/mol
LogP0.24
Rot. Bonds6

About 4-(4-ethoxy-2-nitroanilino)-4-oxobut-2-enoate

4-(4-ethoxy-2-nitroanilino)-4-oxobut-2-enoate (PubChem CID 7175755) has the molecular formula C12H11N2O6- and a molecular weight of 279.23 g/mol. Its IUPAC name is 4-(4-ethoxy-2-nitroanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Name4-(4-ethoxy-2-nitroanilino)-4-oxobut-2-enoate
PubChem CID7175755
Molecular FormulaC12H11N2O6-
Molecular Weight279.23 g/mol
Exact Mass279.06
IUPAC Name4-(4-ethoxy-2-nitroanilino)-4-oxobut-2-enoate
SMILESCCOc1ccc(NC(=O)C=CC(=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N2O6/c1-2-20-8-3-4-9(10(7-8)14(18)19)13-11(15)5-6-12(16)17/h3-7H,2H2,1H3,(H,13,15)(H,16,17)/p-1
InChIKeyFLESIQSNLIUBLG-UHFFFAOYSA-M
XLogP0.24
TPSA121.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(4-ethoxy-2-nitrophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 2933763
(E)-3-(4-tert-butylphenyl)-N-(4-ethoxy-2-nitrophenyl)prop-2-enamide
CID 6027037
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455
N-(4-ethoxy-2-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2931629
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
3-chloro-N-(4-ethoxy-2-nitrophenyl)propanamide
CID 4644339
N-(4-ethoxy-2-nitrophenyl)pentanamide
CID 4295410
N-(4-ethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 5060247
2-N,6-N-bis(4-ethoxy-2-nitrophenyl)pyridine-2,6-dicarboxamide
CID 4079901
N-(4-ethoxy-2-nitrophenyl)-2-phenoxyacetamide
CID 2876934
2-amino-N-(4-ethoxy-2-nitrophenyl)-3-methylbutanamide
CID 60780427
3,4,5-triethoxy-N-(4-ethoxy-2-nitrophenyl)benzamide
CID 2862752

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-2-nitroanilino)-4-oxobut-2-enoate?
The IUPAC name of 4-(4-ethoxy-2-nitroanilino)-4-oxobut-2-enoate (CID 7175755) is 4-(4-ethoxy-2-nitroanilino)-4-oxobut-2-enoate.
What is the SMILES notation for 4-(4-ethoxy-2-nitroanilino)-4-oxobut-2-enoate?
The canonical SMILES for 4-(4-ethoxy-2-nitroanilino)-4-oxobut-2-enoate is CCOc1ccc(NC(=O)C=CC(=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-ethoxy-2-nitroanilino)-4-oxobut-2-enoate?
The InChIKey is FLESIQSNLIUBLG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12N2O6/c1-2-20-8-3-4-9(10(7-8)14(18)19)13-11(15)5-6-12(16)17/h3-7H,2H2,1H3,(H,13,15)(H,16,17)/p-1.
What are the key properties of 4-(4-ethoxy-2-nitroanilino)-4-oxobut-2-enoate?
4-(4-ethoxy-2-nitroanilino)-4-oxobut-2-enoate has a molecular weight of 279.23 g/mol, XLogP of 0.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-2-nitroanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 7175755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).