ethyl 3-(4-nitroanilino)prop-2-enoate

C11H12N2O4 — CID 4083946

IUPACethyl 3-(4-nitroanilino)prop-2-enoate
SMILESCCOC(=O)C=CNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O4/c1-2-17-11(14)7-8-12-9-3-5-10(6-4-9)13(15)16/h3-8,12H,2H2,1H3
InChIKeyGNMJVWYUKBEHCB-UHFFFAOYSA-N
MW236.23 g/mol
LogP2.08
Rot. Bonds5

About ethyl 3-(4-nitroanilino)prop-2-enoate

ethyl 3-(4-nitroanilino)prop-2-enoate (PubChem CID 4083946) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is ethyl 3-(4-nitroanilino)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(4-nitroanilino)prop-2-enoate
PubChem CID4083946
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Nameethyl 3-(4-nitroanilino)prop-2-enoate
SMILESCCOC(=O)C=CNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O4/c1-2-17-11(14)7-8-12-9-3-5-10(6-4-9)13(15)16/h3-8,12H,2H2,1H3
InChIKeyGNMJVWYUKBEHCB-UHFFFAOYSA-N
XLogP2.08
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 52.08
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

ethyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 3501991
ethyl (E)-4-[(4-nitrobenzoyl)amino]-4-oxobut-2-enoate
CID 10924285
ethyl (Z)-3-(4-nitrophenyl)sulfonylprop-2-enoate
CID 15327324
ethyl (E)-5-(4-nitrophenyl)pent-2-en-4-ynoate
CID 87590102
ethyl (E,4R)-4-hydroxy-4-(4-nitrophenyl)but-2-enoate
CID 124637865
ethyl (E)-4-[(4-nitrophenyl)methylamino]but-2-enoate
CID 80547911
ethyl (Z)-3-(2-methyl-3-nitroanilino)prop-2-enoate
CID 10682105
(Z)-3-(4-nitroanilino)-1-(4-nitrophenyl)prop-2-en-1-one
CID 164677849
ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane
CID 159079628
ethyl N-[4-(4-nitrophenyl)phenyl]carbamate
CID 139700668
ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate
CID 169480615
[2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7981216

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-nitroanilino)prop-2-enoate?
The IUPAC name of ethyl 3-(4-nitroanilino)prop-2-enoate (CID 4083946) is ethyl 3-(4-nitroanilino)prop-2-enoate.
What is the SMILES notation for ethyl 3-(4-nitroanilino)prop-2-enoate?
The canonical SMILES for ethyl 3-(4-nitroanilino)prop-2-enoate is CCOC(=O)C=CNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 3-(4-nitroanilino)prop-2-enoate?
The InChIKey is GNMJVWYUKBEHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-2-17-11(14)7-8-12-9-3-5-10(6-4-9)13(15)16/h3-8,12H,2H2,1H3.
What are the key properties of ethyl 3-(4-nitroanilino)prop-2-enoate?
ethyl 3-(4-nitroanilino)prop-2-enoate has a molecular weight of 236.23 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-nitroanilino)prop-2-enoate is sourced from PubChem (CID 4083946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).