methyl 5-(bromomethyl)-2-chloro-4-nitrobenzoate

C9H7BrClNO4 — CID 171014313

IUPACmethyl 5-(bromomethyl)-2-chloro-4-nitrobenzoate
SMILESCOC(=O)c1cc(CBr)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H7BrClNO4/c1-16-9(13)6-2-5(4-10)8(12(14)15)3-7(6)11/h2-3H,4H2,1H3
InChIKeyPPPMBSPFLIKQMU-UHFFFAOYSA-N
MW308.52 g/mol
LogP2.93
Rot. Bonds3

About methyl 5-(bromomethyl)-2-chloro-4-nitrobenzoate

methyl 5-(bromomethyl)-2-chloro-4-nitrobenzoate (PubChem CID 171014313) has the molecular formula C9H7BrClNO4 and a molecular weight of 308.52 g/mol. Its IUPAC name is methyl 5-(bromomethyl)-2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-(bromomethyl)-2-chloro-4-nitrobenzoate
PubChem CID171014313
Molecular FormulaC9H7BrClNO4
Molecular Weight308.52 g/mol
Exact Mass306.92
IUPAC Namemethyl 5-(bromomethyl)-2-chloro-4-nitrobenzoate
SMILESCOC(=O)c1cc(CBr)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H7BrClNO4/c1-16-9(13)6-2-5(4-10)8(12(14)15)3-7(6)11/h2-3H,4H2,1H3
InChIKeyPPPMBSPFLIKQMU-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'}

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Related Compounds

methyl 5-(2-bromoethoxy)-2-chloro-4-nitrobenzoate
CID 166886280
methyl 4-bromo-2-(bromomethyl)-5-nitrobenzoate
CID 155895484
methyl 3-(bromomethyl)-2-chloro-5-nitrobenzoate
CID 171014420
5-(bromomethyl)-2-methoxy-4-nitrobenzoic acid
CID 171011243
methyl 2-bromo-3-(bromomethyl)-5-nitrobenzoate
CID 171023080
methyl 5-bromo-3-(bromomethyl)-2-nitrobenzoate
CID 171024306
methyl 5-(bromomethyl)-4-chloro-2-cyanobenzoate
CID 131305925
methyl 4-bromo-2-chloro-5-ethylbenzoate
CID 130064473
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
methyl 2-[5-(bromomethyl)-2-fluoro-4-nitrophenyl]acetate
CID 171018826
1,5-bis(bromomethyl)-2,4-dinitrobenzene
CID 3532624
methyl 2-(bromomethyl)-4-(4-nitrophenyl)benzoate
CID 67305902

Frequently Asked Questions

What is the IUPAC name of methyl 5-(bromomethyl)-2-chloro-4-nitrobenzoate?
The IUPAC name of methyl 5-(bromomethyl)-2-chloro-4-nitrobenzoate (CID 171014313) is methyl 5-(bromomethyl)-2-chloro-4-nitrobenzoate.
What is the SMILES notation for methyl 5-(bromomethyl)-2-chloro-4-nitrobenzoate?
The canonical SMILES for methyl 5-(bromomethyl)-2-chloro-4-nitrobenzoate is COC(=O)c1cc(CBr)c([N+](=O)[O-])cc1Cl.
What is the InChIKey of methyl 5-(bromomethyl)-2-chloro-4-nitrobenzoate?
The InChIKey is PPPMBSPFLIKQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClNO4/c1-16-9(13)6-2-5(4-10)8(12(14)15)3-7(6)11/h2-3H,4H2,1H3.
What are the key properties of methyl 5-(bromomethyl)-2-chloro-4-nitrobenzoate?
methyl 5-(bromomethyl)-2-chloro-4-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 5-(bromomethyl)-2-chloro-4-nitrobenzoate is sourced from PubChem (CID 171014313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).