ethyl 2-(bromomethyl)-6-cyano-3-nitrobenzoate

C11H9BrN2O4 — CID 134650749

IUPACethyl 2-(bromomethyl)-6-cyano-3-nitrobenzoate
SMILESCCOC(=O)c1c(C#N)ccc([N+](=O)[O-])c1CBr
InChIInChI=1S/C11H9BrN2O4/c1-2-18-11(15)10-7(6-13)3-4-9(14(16)17)8(10)5-12/h3-4H,2,5H2,1H3
InChIKeyAXARVLPZLXUVDU-UHFFFAOYSA-N
MW313.11 g/mol
LogP2.54
Rot. Bonds4

About ethyl 2-(bromomethyl)-6-cyano-3-nitrobenzoate

ethyl 2-(bromomethyl)-6-cyano-3-nitrobenzoate (PubChem CID 134650749) has the molecular formula C11H9BrN2O4 and a molecular weight of 313.11 g/mol. Its IUPAC name is ethyl 2-(bromomethyl)-6-cyano-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-(bromomethyl)-6-cyano-3-nitrobenzoate
PubChem CID134650749
Molecular FormulaC11H9BrN2O4
Molecular Weight313.11 g/mol
Exact Mass311.97
IUPAC Nameethyl 2-(bromomethyl)-6-cyano-3-nitrobenzoate
SMILESCCOC(=O)c1c(C#N)ccc([N+](=O)[O-])c1CBr
InChIInChI=1S/C11H9BrN2O4/c1-2-18-11(15)10-7(6-13)3-4-9(14(16)17)8(10)5-12/h3-4H,2,5H2,1H3
InChIKeyAXARVLPZLXUVDU-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'}

Analyze ethyl 2-(bromomethyl)-6-cyano-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

ethyl 2-(bromomethyl)-6-cyano-3-fluorobenzoate
CID 131603060
ethyl 2-(bromomethyl)-3-chloro-6-cyanobenzoate
CID 131474162
ethyl 3-cyano-2-iodo-6-nitrobenzoate
CID 134641517
ethyl 2-(bromomethyl)-3-cyano-6-methylbenzoate
CID 131504184
ethyl 3-cyano-2-(difluoromethyl)-6-nitrobenzoate
CID 134642286
ethyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate
CID 134650617
ethyl 2-(bromomethyl)-6-chloro-3-cyanobenzoate
CID 131474164
ethyl 2-(aminomethyl)-3-bromo-6-cyanobenzoate
CID 134650125
ethyl 2-cyano-3-iodo-6-nitrobenzoate
CID 134642186
ethyl 3-cyano-6-hydroxy-2-nitrobenzoate
CID 134641583
ethyl 2-[3-cyano-6-nitro-2-(trifluoromethyl)phenyl]acetate
CID 134653466
ethyl 3-chloro-6-cyano-2-(hydroxymethyl)benzoate
CID 134650956

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(bromomethyl)-6-cyano-3-nitrobenzoate?
The IUPAC name of ethyl 2-(bromomethyl)-6-cyano-3-nitrobenzoate (CID 134650749) is ethyl 2-(bromomethyl)-6-cyano-3-nitrobenzoate.
What is the SMILES notation for ethyl 2-(bromomethyl)-6-cyano-3-nitrobenzoate?
The canonical SMILES for ethyl 2-(bromomethyl)-6-cyano-3-nitrobenzoate is CCOC(=O)c1c(C#N)ccc([N+](=O)[O-])c1CBr.
What is the InChIKey of ethyl 2-(bromomethyl)-6-cyano-3-nitrobenzoate?
The InChIKey is AXARVLPZLXUVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O4/c1-2-18-11(15)10-7(6-13)3-4-9(14(16)17)8(10)5-12/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-(bromomethyl)-6-cyano-3-nitrobenzoate?
ethyl 2-(bromomethyl)-6-cyano-3-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 2-(bromomethyl)-6-cyano-3-nitrobenzoate is sourced from PubChem (CID 134650749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).