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

C12H10N2O4 — CID 169484305

IUPACethyl 4-(2-cyanoethenyl)-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(C=CC#N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10N2O4/c1-2-18-12(15)10-6-5-9(4-3-7-13)11(8-10)14(16)17/h3-6,8H,2H2,1H3
InChIKeyUNPNJNYLWGXFHD-UHFFFAOYSA-N
MW246.22 g/mol
LogP2.31
Rot. Bonds4

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

ethyl 4-(2-cyanoethenyl)-3-nitrobenzoate (PubChem CID 169484305) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is ethyl 4-(2-cyanoethenyl)-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-(2-cyanoethenyl)-3-nitrobenzoate
PubChem CID169484305
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Nameethyl 4-(2-cyanoethenyl)-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(C=CC#N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10N2O4/c1-2-18-12(15)10-6-5-9(4-3-7-13)11(8-10)14(16)17/h3-6,8H,2H2,1H3
InChIKeyUNPNJNYLWGXFHD-UHFFFAOYSA-N
XLogP2.31
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 52.31
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'}

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Related Compounds

ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
methyl 4-(2-cyanoethenyl)-3-nitrobenzoate
CID 75108335
3-(4-acetyl-2-nitrophenyl)prop-2-enenitrile
CID 169484244
methyl 3-(2-cyanoethenyl)-4-nitrobenzoate
CID 75108336
ethyl 4-(cyanomethyl)-3-nitrobenzoate
CID 75412606
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
ethyl 3-(4-cyano-2-nitrophenyl)prop-2-enoate
CID 57056686
ethyl 4-(1-aminoethyl)-3-nitrobenzoate
CID 10561893
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
(4-ethoxycarbonyl-2-nitrophenyl)boronic acid
CID 2773403
ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-nitrobenzoate
CID 15330582

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-cyanoethenyl)-3-nitrobenzoate?
The IUPAC name of ethyl 4-(2-cyanoethenyl)-3-nitrobenzoate (CID 169484305) is ethyl 4-(2-cyanoethenyl)-3-nitrobenzoate.
What is the SMILES notation for ethyl 4-(2-cyanoethenyl)-3-nitrobenzoate?
The canonical SMILES for ethyl 4-(2-cyanoethenyl)-3-nitrobenzoate is CCOC(=O)c1ccc(C=CC#N)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-(2-cyanoethenyl)-3-nitrobenzoate?
The InChIKey is UNPNJNYLWGXFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-2-18-12(15)10-6-5-9(4-3-7-13)11(8-10)14(16)17/h3-6,8H,2H2,1H3.
What are the key properties of ethyl 4-(2-cyanoethenyl)-3-nitrobenzoate?
ethyl 4-(2-cyanoethenyl)-3-nitrobenzoate has a molecular weight of 246.22 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-cyanoethenyl)-3-nitrobenzoate is sourced from PubChem (CID 169484305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).