6-bromo-3-methyl-2-nitrobenzoyl chloride

C8H5BrClNO3 — CID 130787895

IUPAC6-bromo-3-methyl-2-nitrobenzoyl chloride
SMILESCc1ccc(Br)c(C(=O)Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8H5BrClNO3/c1-4-2-3-5(9)6(8(10)12)7(4)11(13)14/h2-3H,1H3
InChIKeyIOERMJWQLUJRPV-UHFFFAOYSA-N
MW278.49 g/mol
LogP3.04
Rot. Bonds2

About 6-bromo-3-methyl-2-nitrobenzoyl chloride

6-bromo-3-methyl-2-nitrobenzoyl chloride (PubChem CID 130787895) has the molecular formula C8H5BrClNO3 and a molecular weight of 278.49 g/mol. Its IUPAC name is 6-bromo-3-methyl-2-nitrobenzoyl chloride.

Molecular Properties

Compound Name6-bromo-3-methyl-2-nitrobenzoyl chloride
PubChem CID130787895
Molecular FormulaC8H5BrClNO3
Molecular Weight278.49 g/mol
Exact Mass276.91
IUPAC Name6-bromo-3-methyl-2-nitrobenzoyl chloride
SMILESCc1ccc(Br)c(C(=O)Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8H5BrClNO3/c1-4-2-3-5(9)6(8(10)12)7(4)11(13)14/h2-3H,1H3
InChIKeyIOERMJWQLUJRPV-UHFFFAOYSA-N
XLogP3.04
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.49
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_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

6-bromo-2-nitro-3-(trifluoromethyl)benzoyl chloride
CID 171002482
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
1-(3,6-dibromo-2-nitrophenyl)ethanone
CID 171005207
6-chloro-3-methyl-2-nitrobenzoic acid
CID 130611710
3-bromo-6-methyl-2-nitroaniline
CID 84726344
1-(6-iodo-3-methyl-2-nitrophenyl)ethanone
CID 171016530
(3-bromo-6-methyl-2-nitrophenyl)methanol
CID 130776681
1-(2-bromo-4-methyl-3-nitrophenyl)ethanone
CID 131168853
methyl 2-(3-bromo-6-methyl-2-nitrophenyl)acetate
CID 134634977
1-bromo-4-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene
CID 118839921
2,3-dinitrobenzene-1,4-dicarbonyl chloride
CID 71323152
1-bromo-3,4-dichloro-2-nitrobenzene
CID 118813548

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-methyl-2-nitrobenzoyl chloride?
The IUPAC name of 6-bromo-3-methyl-2-nitrobenzoyl chloride (CID 130787895) is 6-bromo-3-methyl-2-nitrobenzoyl chloride.
What is the SMILES notation for 6-bromo-3-methyl-2-nitrobenzoyl chloride?
The canonical SMILES for 6-bromo-3-methyl-2-nitrobenzoyl chloride is Cc1ccc(Br)c(C(=O)Cl)c1[N+](=O)[O-].
What is the InChIKey of 6-bromo-3-methyl-2-nitrobenzoyl chloride?
The InChIKey is IOERMJWQLUJRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClNO3/c1-4-2-3-5(9)6(8(10)12)7(4)11(13)14/h2-3H,1H3.
What are the key properties of 6-bromo-3-methyl-2-nitrobenzoyl chloride?
6-bromo-3-methyl-2-nitrobenzoyl chloride has a molecular weight of 278.49 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-methyl-2-nitrobenzoyl chloride is sourced from PubChem (CID 130787895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).