ethyl 2-(2-cyanoethyl)-3-nitrobenzoate

C12H12N2O4 — CID 134642501

IUPACethyl 2-(2-cyanoethyl)-3-nitrobenzoate
SMILESCCOC(=O)c1cccc([N+](=O)[O-])c1CCC#N
InChIInChI=1S/C12H12N2O4/c1-2-18-12(15)10-5-3-7-11(14(16)17)9(10)6-4-8-13/h3,5,7H,2,4,6H2,1H3
InChIKeyZKENPZWPHJASTP-UHFFFAOYSA-N
MW248.24 g/mol
LogP2.23
Rot. Bonds5

About ethyl 2-(2-cyanoethyl)-3-nitrobenzoate

ethyl 2-(2-cyanoethyl)-3-nitrobenzoate (PubChem CID 134642501) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is ethyl 2-(2-cyanoethyl)-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-(2-cyanoethyl)-3-nitrobenzoate
PubChem CID134642501
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Nameethyl 2-(2-cyanoethyl)-3-nitrobenzoate
SMILESCCOC(=O)c1cccc([N+](=O)[O-])c1CCC#N
InChIInChI=1S/C12H12N2O4/c1-2-18-12(15)10-5-3-7-11(14(16)17)9(10)6-4-8-13/h3,5,7H,2,4,6H2,1H3
InChIKeyZKENPZWPHJASTP-UHFFFAOYSA-N
XLogP2.23
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(hydroxymethyl)-3-nitrobenzoate
CID 141366850
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
ethyl 3-cyano-2-(3-cyanopropyl)benzoate
CID 102168592
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl 3-(2-cyanoethyl)-2-formylbenzoate
CID 134642027
ethyl 3-(2-cyanoethyl)-2-iodobenzoate
CID 134643825
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-nitrobenzoate
CID 7864442
ethyl 3-bromo-2-nitrobenzoate
CID 46311278
2-dodecyl-3-nitrobenzamide
CID 151255617
ethyl 2-[2-(2-cyanophenyl)anilino]-3-nitrobenzoate
CID 140975541
ethyl 5-amino-4-cyano-3-[(2-nitrobenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7864511
3-(2-cyanoethyl)-2-ethoxycarbonylbenzoic acid
CID 134642474

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyanoethyl)-3-nitrobenzoate?
The IUPAC name of ethyl 2-(2-cyanoethyl)-3-nitrobenzoate (CID 134642501) is ethyl 2-(2-cyanoethyl)-3-nitrobenzoate.
What is the SMILES notation for ethyl 2-(2-cyanoethyl)-3-nitrobenzoate?
The canonical SMILES for ethyl 2-(2-cyanoethyl)-3-nitrobenzoate is CCOC(=O)c1cccc([N+](=O)[O-])c1CCC#N.
What is the InChIKey of ethyl 2-(2-cyanoethyl)-3-nitrobenzoate?
The InChIKey is ZKENPZWPHJASTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-2-18-12(15)10-5-3-7-11(14(16)17)9(10)6-4-8-13/h3,5,7H,2,4,6H2,1H3.
What are the key properties of ethyl 2-(2-cyanoethyl)-3-nitrobenzoate?
ethyl 2-(2-cyanoethyl)-3-nitrobenzoate has a molecular weight of 248.24 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cyanoethyl)-3-nitrobenzoate is sourced from PubChem (CID 134642501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).