ethyl 3-bromo-5-cyano-2-nitrobenzoate

C10H7BrN2O4 — CID 134650501

IUPACethyl 3-bromo-5-cyano-2-nitrobenzoate
SMILESCCOC(=O)c1cc(C#N)cc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C10H7BrN2O4/c1-2-17-10(14)7-3-6(5-12)4-8(11)9(7)13(15)16/h3-4H,2H2,1H3
InChIKeyIDUVFRLVTIDVDK-UHFFFAOYSA-N
MW299.08 g/mol
LogP2.41
Rot. Bonds3

About ethyl 3-bromo-5-cyano-2-nitrobenzoate

ethyl 3-bromo-5-cyano-2-nitrobenzoate (PubChem CID 134650501) has the molecular formula C10H7BrN2O4 and a molecular weight of 299.08 g/mol. Its IUPAC name is ethyl 3-bromo-5-cyano-2-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-bromo-5-cyano-2-nitrobenzoate
PubChem CID134650501
Molecular FormulaC10H7BrN2O4
Molecular Weight299.08 g/mol
Exact Mass297.96
IUPAC Nameethyl 3-bromo-5-cyano-2-nitrobenzoate
SMILESCCOC(=O)c1cc(C#N)cc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C10H7BrN2O4/c1-2-17-10(14)7-3-6(5-12)4-8(11)9(7)13(15)16/h3-4H,2H2,1H3
InChIKeyIDUVFRLVTIDVDK-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'}

Analyze ethyl 3-bromo-5-cyano-2-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 3-bromo-2-nitrobenzoate
CID 46311278
ethyl 3-bromo-5-cyano-2-(trifluoromethoxy)benzoate
CID 134650513
ethyl 2-bromo-4-cyano-6-methylbenzoate
CID 131571925
ethyl 5-cyano-2-(difluoromethoxy)-3-nitrobenzoate
CID 134651675
ethyl 2-bromo-5-cyano-3-(hydroxymethyl)benzoate
CID 134650580
ethyl 5-bromo-3-fluoro-2-nitrobenzoate
CID 134633551
ethyl 2-bromo-3-cyano-4-nitrobenzoate
CID 134650486
methyl 3-(bromomethyl)-5-cyano-2-nitrobenzoate
CID 134645992
methyl 5-cyano-3-(hydroxymethyl)-2-nitrobenzoate
CID 134647579
ethyl 3-(bromomethyl)-2-cyano-5-nitrobenzoate
CID 134650752
methyl 5-cyano-3-fluoro-2-nitrobenzoate
CID 134647283
ethyl 2-cyano-5-nitro-3-sulfanylbenzoate
CID 134641456

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-5-cyano-2-nitrobenzoate?
The IUPAC name of ethyl 3-bromo-5-cyano-2-nitrobenzoate (CID 134650501) is ethyl 3-bromo-5-cyano-2-nitrobenzoate.
What is the SMILES notation for ethyl 3-bromo-5-cyano-2-nitrobenzoate?
The canonical SMILES for ethyl 3-bromo-5-cyano-2-nitrobenzoate is CCOC(=O)c1cc(C#N)cc(Br)c1[N+](=O)[O-].
What is the InChIKey of ethyl 3-bromo-5-cyano-2-nitrobenzoate?
The InChIKey is IDUVFRLVTIDVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O4/c1-2-17-10(14)7-3-6(5-12)4-8(11)9(7)13(15)16/h3-4H,2H2,1H3.
What are the key properties of ethyl 3-bromo-5-cyano-2-nitrobenzoate?
ethyl 3-bromo-5-cyano-2-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 3-bromo-5-cyano-2-nitrobenzoate is sourced from PubChem (CID 134650501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).