methyl 2-bromo-3-chloro-5-nitrobenzoate

C8H5BrClNO4 — CID 81445922

IUPACmethyl 2-bromo-3-chloro-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Br
InChIInChI=1S/C8H5BrClNO4/c1-15-8(12)5-2-4(11(13)14)3-6(10)7(5)9/h2-3H,1H3
InChIKeyDHXPEVZMUAIGRK-UHFFFAOYSA-N
MW294.49 g/mol
LogP2.80
Rot. Bonds2

About methyl 2-bromo-3-chloro-5-nitrobenzoate

methyl 2-bromo-3-chloro-5-nitrobenzoate (PubChem CID 81445922) has the molecular formula C8H5BrClNO4 and a molecular weight of 294.49 g/mol. Its IUPAC name is methyl 2-bromo-3-chloro-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-chloro-5-nitrobenzoate
PubChem CID81445922
Molecular FormulaC8H5BrClNO4
Molecular Weight294.49 g/mol
Exact Mass292.91
IUPAC Namemethyl 2-bromo-3-chloro-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Br
InChIInChI=1S/C8H5BrClNO4/c1-15-8(12)5-2-4(11(13)14)3-6(10)7(5)9/h2-3H,1H3
InChIKeyDHXPEVZMUAIGRK-UHFFFAOYSA-N
XLogP2.80
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.49
LogP ≤ 52.80
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'}

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Related Compounds

methyl 2-bromo-3-(bromomethyl)-5-nitrobenzoate
CID 171023080
methyl 3-chloro-5-nitro-2-(trifluoromethyl)benzoate
CID 167314017
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
methyl 4-bromo-5-chloro-3-fluoro-2-nitrobenzoate
CID 170388525
methyl 3-(bromomethyl)-2-chloro-5-nitrobenzoate
CID 171014420
methyl 2-chloro-6-nitro-1H-benzimidazole-4-carboxylate
CID 90229450
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 3,4-dibromo-2-nitrobenzoate
CID 171022557
methyl 2,4-dichloro-5-(4-nitrophenyl)benzoate
CID 54792410
methyl 2-(4-chlorophenyl)-5-nitrobenzoate
CID 69324152
methyl 2-cyano-3-methyl-5-nitrobenzoate
CID 134648110
methyl 3-tert-butyl-2-hydroxy-5-nitrobenzoate
CID 11097093

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-chloro-5-nitrobenzoate?
The IUPAC name of methyl 2-bromo-3-chloro-5-nitrobenzoate (CID 81445922) is methyl 2-bromo-3-chloro-5-nitrobenzoate.
What is the SMILES notation for methyl 2-bromo-3-chloro-5-nitrobenzoate?
The canonical SMILES for methyl 2-bromo-3-chloro-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Br.
What is the InChIKey of methyl 2-bromo-3-chloro-5-nitrobenzoate?
The InChIKey is DHXPEVZMUAIGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClNO4/c1-15-8(12)5-2-4(11(13)14)3-6(10)7(5)9/h2-3H,1H3.
What are the key properties of methyl 2-bromo-3-chloro-5-nitrobenzoate?
methyl 2-bromo-3-chloro-5-nitrobenzoate has a molecular weight of 294.49 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-chloro-5-nitrobenzoate is sourced from PubChem (CID 81445922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).