3-(4-ethylphenyl)-2-nitroprop-2-enoic acid

C11H11NO4 — CID 54178131

IUPAC3-(4-ethylphenyl)-2-nitroprop-2-enoic acid
SMILESCCc1ccc(C=C(C(=O)O)[N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO4/c1-2-8-3-5-9(6-4-8)7-10(11(13)14)12(15)16/h3-7H,2H2,1H3,(H,13,14)
InChIKeyOZWPOVGPCAXMLW-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.95
Rot. Bonds4

About 3-(4-ethylphenyl)-2-nitroprop-2-enoic acid

3-(4-ethylphenyl)-2-nitroprop-2-enoic acid (PubChem CID 54178131) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-2-nitroprop-2-enoic acid.

Molecular Properties

Compound Name3-(4-ethylphenyl)-2-nitroprop-2-enoic acid
PubChem CID54178131
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name3-(4-ethylphenyl)-2-nitroprop-2-enoic acid
SMILESCCc1ccc(C=C(C(=O)O)[N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO4/c1-2-8-3-5-9(6-4-8)7-10(11(13)14)12(15)16/h3-7H,2H2,1H3,(H,13,14)
InChIKeyOZWPOVGPCAXMLW-UHFFFAOYSA-N
XLogP1.95
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze 3-(4-ethylphenyl)-2-nitroprop-2-enoic acid 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

methyl (Z)-2-nitro-3-phenylprop-2-enoate
CID 2207893
2-Propenoic acid, 2-nitro-3-phenyl-, methyl ester
CID 2841636
ethyl (E)-2-nitro-3-phenylprop-2-enoate
CID 11206800
Ethyl 2-nitro-3-phenylacrylate
CID 12000634
Ethyl 2-nitro-3-phenylprop-2-enoate
CID 54231127
2-Nitro-3-phenylprop-2-enoic acid
CID 54529426
[(1Z,3Z)-1-carboxy-5-(4-fluorophenyl)penta-1,3-dienyl]-hydroxyazanium
CID 143149453
ethyl (Z)-3-(4-methylphenyl)-2-nitroprop-2-enoate
CID 12308417
Ethyl (2z,4e)-2-nitro-5-phenylpenta-2,4-dienoate
CID 12308421
Ethyl 2-nitro-5-phenylpenta-2,4-dienoate
CID 85879775
(E)-3-(4-ethylphenyl)-2-nitroprop-2-en-1-ol
CID 125476484
(2Z,4Z)-6-(4-fluorophenyl)-2-(hydroxyamino)hexa-2,4-dienoic acid
CID 143149454

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-2-nitroprop-2-enoic acid?
The IUPAC name of 3-(4-ethylphenyl)-2-nitroprop-2-enoic acid (CID 54178131) is 3-(4-ethylphenyl)-2-nitroprop-2-enoic acid.
What is the SMILES notation for 3-(4-ethylphenyl)-2-nitroprop-2-enoic acid?
The canonical SMILES for 3-(4-ethylphenyl)-2-nitroprop-2-enoic acid is CCc1ccc(C=C(C(=O)O)[N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-ethylphenyl)-2-nitroprop-2-enoic acid?
The InChIKey is OZWPOVGPCAXMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-2-8-3-5-9(6-4-8)7-10(11(13)14)12(15)16/h3-7H,2H2,1H3,(H,13,14).
What are the key properties of 3-(4-ethylphenyl)-2-nitroprop-2-enoic acid?
3-(4-ethylphenyl)-2-nitroprop-2-enoic acid has a molecular weight of 221.21 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-2-nitroprop-2-enoic acid is sourced from PubChem (CID 54178131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).