ethyl 2-bromo-3-cyano-4-nitrobenzoate

C10H7BrN2O4 — CID 134650486

IUPACethyl 2-bromo-3-cyano-4-nitrobenzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])c(C#N)c1Br
InChIInChI=1S/C10H7BrN2O4/c1-2-17-10(14)6-3-4-8(13(15)16)7(5-12)9(6)11/h3-4H,2H2,1H3
InChIKeyRHQMMEBCXVOCPC-UHFFFAOYSA-N
MW299.08 g/mol
LogP2.41
Rot. Bonds3

About ethyl 2-bromo-3-cyano-4-nitrobenzoate

ethyl 2-bromo-3-cyano-4-nitrobenzoate (PubChem CID 134650486) has the molecular formula C10H7BrN2O4 and a molecular weight of 299.08 g/mol. Its IUPAC name is ethyl 2-bromo-3-cyano-4-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-bromo-3-cyano-4-nitrobenzoate
PubChem CID134650486
Molecular FormulaC10H7BrN2O4
Molecular Weight299.08 g/mol
Exact Mass297.96
IUPAC Nameethyl 2-bromo-3-cyano-4-nitrobenzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])c(C#N)c1Br
InChIInChI=1S/C10H7BrN2O4/c1-2-17-10(14)6-3-4-8(13(15)16)7(5-12)9(6)11/h3-4H,2H2,1H3
InChIKeyRHQMMEBCXVOCPC-UHFFFAOYSA-N
XLogP2.41
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.08
LogP ≤ 52.41
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 3-cyano-4-nitro-2-(trifluoromethyl)benzoate
CID 165351714
ethyl 2-cyano-3-iodo-6-nitrobenzoate
CID 134642186
ethyl 2-cyano-5-fluoro-3-nitrobenzoate
CID 134643608
ethyl 3-bromo-2-cyano-4-fluorobenzoate
CID 131412018
ethyl 2-cyano-6-nitro-3-(trifluoromethoxy)benzoate
CID 134643287
ethyl 3-bromo-5-cyano-2-nitrobenzoate
CID 134650501
ethyl 3-bromo-2-cyano-4-formylbenzoate
CID 134651736
ethyl 2-(bromomethyl)-6-cyano-3-nitrobenzoate
CID 134650749
3-bromo-2-cyano-4-nitrobenzoic acid
CID 131474377
ethyl 3-bromo-4-cyano-2-ethylbenzoate
CID 134650254
ethyl 2-bromo-4-cyano-3-(difluoromethyl)benzoate
CID 134650269
ethyl 3-cyano-2-iodo-6-nitrobenzoate
CID 134641517

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-3-cyano-4-nitrobenzoate?
The IUPAC name of ethyl 2-bromo-3-cyano-4-nitrobenzoate (CID 134650486) is ethyl 2-bromo-3-cyano-4-nitrobenzoate.
What is the SMILES notation for ethyl 2-bromo-3-cyano-4-nitrobenzoate?
The canonical SMILES for ethyl 2-bromo-3-cyano-4-nitrobenzoate is CCOC(=O)c1ccc([N+](=O)[O-])c(C#N)c1Br.
What is the InChIKey of ethyl 2-bromo-3-cyano-4-nitrobenzoate?
The InChIKey is RHQMMEBCXVOCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O4/c1-2-17-10(14)6-3-4-8(13(15)16)7(5-12)9(6)11/h3-4H,2H2,1H3.
What are the key properties of ethyl 2-bromo-3-cyano-4-nitrobenzoate?
ethyl 2-bromo-3-cyano-4-nitrobenzoate has a molecular weight of 299.08 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-3-cyano-4-nitrobenzoate is sourced from PubChem (CID 134650486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).