ethyl 4-(cyanomethyl)-3-nitrobenzoate

C11H10N2O4 — CID 75412606

IUPACethyl 4-(cyanomethyl)-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(CC#N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10N2O4/c1-2-17-11(14)9-4-3-8(5-6-12)10(7-9)13(15)16/h3-4,7H,2,5H2,1H3
InChIKeyIKJLKKKMGJLLOT-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.84
Rot. Bonds4

About ethyl 4-(cyanomethyl)-3-nitrobenzoate

ethyl 4-(cyanomethyl)-3-nitrobenzoate (PubChem CID 75412606) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is ethyl 4-(cyanomethyl)-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-(cyanomethyl)-3-nitrobenzoate
PubChem CID75412606
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Nameethyl 4-(cyanomethyl)-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(CC#N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10N2O4/c1-2-17-11(14)9-4-3-8(5-6-12)10(7-9)13(15)16/h3-4,7H,2,5H2,1H3
InChIKeyIKJLKKKMGJLLOT-UHFFFAOYSA-N
XLogP1.84
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.84
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 4-ethyl-3-nitrobenzoate
CID 43448997
ethyl 4-(3-bromo-2-oxopropyl)-3-nitrobenzoate
CID 134642538
ethyl 4-(3-methoxy-3-oxopropyl)-3-nitrobenzoate
CID 134645333
ethyl 4-(2-cyanoethenyl)-3-nitrobenzoate
CID 169484305
2-(4-methyl-2-nitrophenyl)acetonitrile
CID 24729525
(4-ethoxycarbonyl-2-nitrophenyl)boronic acid
CID 2773403
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
ethyl 4-[(2-methoxycarbonylphenyl)methyl]-3-nitrobenzoate
CID 58872405
ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
ethyl 4-(1-aminoethyl)-3-nitrobenzoate
CID 10561893
ethyl 3-(3-bromopropyl)-4-(cyanomethyl)benzoate
CID 134640812

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cyanomethyl)-3-nitrobenzoate?
The IUPAC name of ethyl 4-(cyanomethyl)-3-nitrobenzoate (CID 75412606) is ethyl 4-(cyanomethyl)-3-nitrobenzoate.
What is the SMILES notation for ethyl 4-(cyanomethyl)-3-nitrobenzoate?
The canonical SMILES for ethyl 4-(cyanomethyl)-3-nitrobenzoate is CCOC(=O)c1ccc(CC#N)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-(cyanomethyl)-3-nitrobenzoate?
The InChIKey is IKJLKKKMGJLLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c1-2-17-11(14)9-4-3-8(5-6-12)10(7-9)13(15)16/h3-4,7H,2,5H2,1H3.
What are the key properties of ethyl 4-(cyanomethyl)-3-nitrobenzoate?
ethyl 4-(cyanomethyl)-3-nitrobenzoate has a molecular weight of 234.21 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyanomethyl)-3-nitrobenzoate is sourced from PubChem (CID 75412606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).