prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate

C12H11NO4 — CID 15299253

IUPACprop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESC=CCOC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11NO4/c1-2-8-17-12(14)7-6-10-4-3-5-11(9-10)13(15)16/h2-7,9H,1,8H2/b7-6+
InChIKeyWEMIOSTWKPQIRY-VOTSOKGWSA-N
MW233.22 g/mol
LogP2.34
Rot. Bonds5

About prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate

prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 15299253) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID15299253
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Nameprop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESC=CCOC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11NO4/c1-2-8-17-12(14)7-6-10-4-3-5-11(9-10)13(15)16/h2-7,9H,1,8H2/b7-6+
InChIKeyWEMIOSTWKPQIRY-VOTSOKGWSA-N
XLogP2.34
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484
prop-2-enyl (E)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate
CID 91685568
(4-chlorophenyl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2240580
3-(3-nitrophenyl)prop-2-enamide
CID 692292
[2-(azocan-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 9290974
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2357355
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812321
(2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate
CID 723868
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2567389
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 3460365
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
(2-phenyl-1,3-thiazol-5-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 6212005

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate (CID 15299253) is prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate is C=CCOC(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is WEMIOSTWKPQIRY-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H11NO4/c1-2-8-17-12(14)7-6-10-4-3-5-11(9-10)13(15)16/h2-7,9H,1,8H2/b7-6+.
What are the key properties of prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate?
prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 233.22 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 15299253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).