methyl 3-(bromomethyl)-2-chloro-5-nitrobenzoate

C9H7BrClNO4 — CID 171014420

IUPACmethyl 3-(bromomethyl)-2-chloro-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc(CBr)c1Cl
InChIInChI=1S/C9H7BrClNO4/c1-16-9(13)7-3-6(12(14)15)2-5(4-10)8(7)11/h2-3H,4H2,1H3
InChIKeySTCFCTMEBNLGFD-UHFFFAOYSA-N
MW308.52 g/mol
LogP2.93
Rot. Bonds3

About methyl 3-(bromomethyl)-2-chloro-5-nitrobenzoate

methyl 3-(bromomethyl)-2-chloro-5-nitrobenzoate (PubChem CID 171014420) has the molecular formula C9H7BrClNO4 and a molecular weight of 308.52 g/mol. Its IUPAC name is methyl 3-(bromomethyl)-2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(bromomethyl)-2-chloro-5-nitrobenzoate
PubChem CID171014420
Molecular FormulaC9H7BrClNO4
Molecular Weight308.52 g/mol
Exact Mass306.92
IUPAC Namemethyl 3-(bromomethyl)-2-chloro-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc(CBr)c1Cl
InChIInChI=1S/C9H7BrClNO4/c1-16-9(13)7-3-6(12(14)15)2-5(4-10)8(7)11/h2-3H,4H2,1H3
InChIKeySTCFCTMEBNLGFD-UHFFFAOYSA-N
XLogP2.93
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.52
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 3-(bromomethyl)-2-chloro-5-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

methyl 2-bromo-3-(bromomethyl)-5-nitrobenzoate
CID 171023080
3-(bromomethyl)-2-chloro-5-nitrobenzoic acid
CID 171021188
methyl 2-bromo-3-chloro-5-nitrobenzoate
CID 81445922
methyl 5-(bromomethyl)-2-chloro-4-nitrobenzoate
CID 171014313
methyl 2-(bromomethyl)-4-(4-nitrophenyl)benzoate
CID 67305902
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
methyl 4-bromo-2-(bromomethyl)-5-nitrobenzoate
CID 155895484
methyl 5-bromo-3-(bromomethyl)-2-nitrobenzoate
CID 171024306
methyl 3-chloro-5-nitro-2-(trifluoromethyl)benzoate
CID 167314017
2-chloro-5-nitro-N-propan-2-yl-3-sulfamoylbenzamide
CID 65373812
methyl 2,3-bis(2-methoxyethoxy)-5-nitrobenzoate
CID 66890297

Frequently Asked Questions

What is the IUPAC name of methyl 3-(bromomethyl)-2-chloro-5-nitrobenzoate?
The IUPAC name of methyl 3-(bromomethyl)-2-chloro-5-nitrobenzoate (CID 171014420) is methyl 3-(bromomethyl)-2-chloro-5-nitrobenzoate.
What is the SMILES notation for methyl 3-(bromomethyl)-2-chloro-5-nitrobenzoate?
The canonical SMILES for methyl 3-(bromomethyl)-2-chloro-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])cc(CBr)c1Cl.
What is the InChIKey of methyl 3-(bromomethyl)-2-chloro-5-nitrobenzoate?
The InChIKey is STCFCTMEBNLGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClNO4/c1-16-9(13)7-3-6(12(14)15)2-5(4-10)8(7)11/h2-3H,4H2,1H3.
What are the key properties of methyl 3-(bromomethyl)-2-chloro-5-nitrobenzoate?
methyl 3-(bromomethyl)-2-chloro-5-nitrobenzoate has a molecular weight of 308.52 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(bromomethyl)-2-chloro-5-nitrobenzoate is sourced from PubChem (CID 171014420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).