ethyl 3-bromo-2-nitrobenzoate

C9H8BrNO4 — CID 46311278

IUPACethyl 3-bromo-2-nitrobenzoate
SMILESCCOC(=O)c1cccc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C9H8BrNO4/c1-2-15-9(12)6-4-3-5-7(10)8(6)11(13)14/h3-5H,2H2,1H3
InChIKeyHPTMOAFFIHTRDM-UHFFFAOYSA-N
MW274.07 g/mol
LogP2.53
Rot. Bonds3

About ethyl 3-bromo-2-nitrobenzoate

ethyl 3-bromo-2-nitrobenzoate (PubChem CID 46311278) has the molecular formula C9H8BrNO4 and a molecular weight of 274.07 g/mol. Its IUPAC name is ethyl 3-bromo-2-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-bromo-2-nitrobenzoate
PubChem CID46311278
Molecular FormulaC9H8BrNO4
Molecular Weight274.07 g/mol
Exact Mass272.96
IUPAC Nameethyl 3-bromo-2-nitrobenzoate
SMILESCCOC(=O)c1cccc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C9H8BrNO4/c1-2-15-9(12)6-4-3-5-7(10)8(6)11(13)14/h3-5H,2H2,1H3
InChIKeyHPTMOAFFIHTRDM-UHFFFAOYSA-N
XLogP2.53
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.07
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-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

diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl 2-nitro-3-(2-oxopropyl)benzoate
CID 134642479
3-(3-ethoxycarbonyl-2-nitrophenyl)propanoic acid
CID 134644332
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
(3,3-dimethyl-2-methylidenebutanoyl) 3-bromo-2-nitrobenzoate
CID 174628028
ethyl 3-bromo-5-cyano-2-nitrobenzoate
CID 134650501
ethyl 3-bromo-2-sulfamoylbenzoate
CID 18434647
ethyl 2-(hydroxymethyl)-3-nitrobenzoate
CID 141366850
ethyl 3-imidazol-1-yl-2-nitrobenzoate
CID 59587735
ethyl 5-bromo-3-fluoro-2-nitrobenzoate
CID 134633551
ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 12756415
(2-bromo-4,5-dimethoxyphenyl)methyl 3-methyl-2-nitrobenzoate
CID 8947394

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-2-nitrobenzoate?
The IUPAC name of ethyl 3-bromo-2-nitrobenzoate (CID 46311278) is ethyl 3-bromo-2-nitrobenzoate.
What is the SMILES notation for ethyl 3-bromo-2-nitrobenzoate?
The canonical SMILES for ethyl 3-bromo-2-nitrobenzoate is CCOC(=O)c1cccc(Br)c1[N+](=O)[O-].
What is the InChIKey of ethyl 3-bromo-2-nitrobenzoate?
The InChIKey is HPTMOAFFIHTRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO4/c1-2-15-9(12)6-4-3-5-7(10)8(6)11(13)14/h3-5H,2H2,1H3.
What are the key properties of ethyl 3-bromo-2-nitrobenzoate?
ethyl 3-bromo-2-nitrobenzoate has a molecular weight of 274.07 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-2-nitrobenzoate is sourced from PubChem (CID 46311278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).