ethyl 3-(bromomethyl)-2-cyano-5-nitrobenzoate

C11H9BrN2O4 — CID 134650752

IUPACethyl 3-(bromomethyl)-2-cyano-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cc(CBr)c1C#N
InChIInChI=1S/C11H9BrN2O4/c1-2-18-11(15)9-4-8(14(16)17)3-7(5-12)10(9)6-13/h3-4H,2,5H2,1H3
InChIKeyIETQLEBCOCAYPL-UHFFFAOYSA-N
MW313.11 g/mol
LogP2.54
Rot. Bonds4

About ethyl 3-(bromomethyl)-2-cyano-5-nitrobenzoate

ethyl 3-(bromomethyl)-2-cyano-5-nitrobenzoate (PubChem CID 134650752) has the molecular formula C11H9BrN2O4 and a molecular weight of 313.11 g/mol. Its IUPAC name is ethyl 3-(bromomethyl)-2-cyano-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-(bromomethyl)-2-cyano-5-nitrobenzoate
PubChem CID134650752
Molecular FormulaC11H9BrN2O4
Molecular Weight313.11 g/mol
Exact Mass311.97
IUPAC Nameethyl 3-(bromomethyl)-2-cyano-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cc(CBr)c1C#N
InChIInChI=1S/C11H9BrN2O4/c1-2-18-11(15)9-4-8(14(16)17)3-7(5-12)10(9)6-13/h3-4H,2,5H2,1H3
InChIKeyIETQLEBCOCAYPL-UHFFFAOYSA-N
XLogP2.54
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.11
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 2-cyano-5-nitro-3-sulfanylbenzoate
CID 134641456
ethyl 2-(2-cyano-3-methyl-5-nitrophenyl)acetate
CID 134632168
ethyl 2-cyano-5-fluoro-3-nitrobenzoate
CID 134643608
ethyl 2-[3-(aminomethyl)-2-cyano-5-nitrophenyl]acetate
CID 134654943
methyl 2-cyano-3-methyl-5-nitrobenzoate
CID 134648110
ethyl 2,3-dimethyl-5-nitrobenzoate
CID 43448981
2-(bromomethyl)-6-iodo-4-nitrobenzonitrile
CID 171019058
ethyl 2-(3-bromopropyl)-5-nitrobenzoate
CID 134642504
ethyl 5-bromo-4-(bromomethyl)-2-cyanobenzoate
CID 131469687
ethyl 2-bromo-3-cyano-4-nitrobenzoate
CID 134650486
ethyl 3-bromo-5-cyano-2-nitrobenzoate
CID 134650501
methyl 2-bromo-3-(bromomethyl)-5-nitrobenzoate
CID 171023080

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(bromomethyl)-2-cyano-5-nitrobenzoate?
The IUPAC name of ethyl 3-(bromomethyl)-2-cyano-5-nitrobenzoate (CID 134650752) is ethyl 3-(bromomethyl)-2-cyano-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-(bromomethyl)-2-cyano-5-nitrobenzoate?
The canonical SMILES for ethyl 3-(bromomethyl)-2-cyano-5-nitrobenzoate is CCOC(=O)c1cc([N+](=O)[O-])cc(CBr)c1C#N.
What is the InChIKey of ethyl 3-(bromomethyl)-2-cyano-5-nitrobenzoate?
The InChIKey is IETQLEBCOCAYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O4/c1-2-18-11(15)9-4-8(14(16)17)3-7(5-12)10(9)6-13/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 3-(bromomethyl)-2-cyano-5-nitrobenzoate?
ethyl 3-(bromomethyl)-2-cyano-5-nitrobenzoate has a molecular weight of 313.11 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(bromomethyl)-2-cyano-5-nitrobenzoate is sourced from PubChem (CID 134650752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).