methyl 4-(2-cyanoethenyl)-3-nitrobenzoate

C11H8N2O4 — CID 75108335

IUPACmethyl 4-(2-cyanoethenyl)-3-nitrobenzoate
SMILESCOC(=O)c1ccc(C=CC#N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8N2O4/c1-17-11(14)9-5-4-8(3-2-6-12)10(7-9)13(15)16/h2-5,7H,1H3
InChIKeyMGNAIXRJXMSPJS-UHFFFAOYSA-N
MW232.20 g/mol
LogP1.92
Rot. Bonds3

About methyl 4-(2-cyanoethenyl)-3-nitrobenzoate

methyl 4-(2-cyanoethenyl)-3-nitrobenzoate (PubChem CID 75108335) has the molecular formula C11H8N2O4 and a molecular weight of 232.20 g/mol. Its IUPAC name is methyl 4-(2-cyanoethenyl)-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-(2-cyanoethenyl)-3-nitrobenzoate
PubChem CID75108335
Molecular FormulaC11H8N2O4
Molecular Weight232.20 g/mol
Exact Mass232.05
IUPAC Namemethyl 4-(2-cyanoethenyl)-3-nitrobenzoate
SMILESCOC(=O)c1ccc(C=CC#N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8N2O4/c1-17-11(14)9-5-4-8(3-2-6-12)10(7-9)13(15)16/h2-5,7H,1H3
InChIKeyMGNAIXRJXMSPJS-UHFFFAOYSA-N
XLogP1.92
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-(2-cyanoethenyl)-3-nitrobenzoate 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 3-(2-cyanoethenyl)-4-nitrobenzoate
CID 75108336
ethyl 4-(2-cyanoethenyl)-3-nitrobenzoate
CID 169484305
3-(4-acetyl-2-nitrophenyl)prop-2-enenitrile
CID 169484244
methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-nitrobenzoate
CID 15330582
methyl 4-[(Z)-3-cyano-2-methylprop-1-enyl]-3-nitrobenzoate
CID 142430862
methyl 4-(2-cyanoethenyl)-3-hydroxybenzoate
CID 163217030
methyl 3-nitro-4-(3-sulfanylprop-1-enyl)benzoate
CID 169456086
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
methyl 3-[(Z)-2-bromoethenyl]-4-nitrobenzoate
CID 143223645
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 4-(2-cyanoethylamino)-3-nitrobenzoate
CID 66987661
methyl 3-nitro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoate
CID 169472544

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-cyanoethenyl)-3-nitrobenzoate?
The IUPAC name of methyl 4-(2-cyanoethenyl)-3-nitrobenzoate (CID 75108335) is methyl 4-(2-cyanoethenyl)-3-nitrobenzoate.
What is the SMILES notation for methyl 4-(2-cyanoethenyl)-3-nitrobenzoate?
The canonical SMILES for methyl 4-(2-cyanoethenyl)-3-nitrobenzoate is COC(=O)c1ccc(C=CC#N)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-(2-cyanoethenyl)-3-nitrobenzoate?
The InChIKey is MGNAIXRJXMSPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O4/c1-17-11(14)9-5-4-8(3-2-6-12)10(7-9)13(15)16/h2-5,7H,1H3.
What are the key properties of methyl 4-(2-cyanoethenyl)-3-nitrobenzoate?
methyl 4-(2-cyanoethenyl)-3-nitrobenzoate has a molecular weight of 232.20 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-cyanoethenyl)-3-nitrobenzoate is sourced from PubChem (CID 75108335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).