2-bromo-4-methoxy-5-nitrobenzoyl chloride

C8H5BrClNO4 — CID 171007108

IUPAC2-bromo-4-methoxy-5-nitrobenzoyl chloride
SMILESCOc1cc(Br)c(C(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5BrClNO4/c1-15-7-3-5(9)4(8(10)12)2-6(7)11(13)14/h2-3H,1H3
InChIKeyWMMJNZGPLXTELW-UHFFFAOYSA-N
MW294.49 g/mol
LogP2.74
Rot. Bonds3

About 2-bromo-4-methoxy-5-nitrobenzoyl chloride

2-bromo-4-methoxy-5-nitrobenzoyl chloride (PubChem CID 171007108) has the molecular formula C8H5BrClNO4 and a molecular weight of 294.49 g/mol. Its IUPAC name is 2-bromo-4-methoxy-5-nitrobenzoyl chloride.

Molecular Properties

Compound Name2-bromo-4-methoxy-5-nitrobenzoyl chloride
PubChem CID171007108
Molecular FormulaC8H5BrClNO4
Molecular Weight294.49 g/mol
Exact Mass292.91
IUPAC Name2-bromo-4-methoxy-5-nitrobenzoyl chloride
SMILESCOc1cc(Br)c(C(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5BrClNO4/c1-15-7-3-5(9)4(8(10)12)2-6(7)11(13)14/h2-3H,1H3
InChIKeyWMMJNZGPLXTELW-UHFFFAOYSA-N
XLogP2.74
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.49
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2,4-dimethoxy-5-nitrobenzoyl chloride
CID 21406539
2-cyano-5-methoxy-4-nitrobenzoyl chloride
CID 171027143
2-formyl-5-methoxy-4-nitrobenzoyl chloride
CID 171023304
2-bromo-4-methoxy-5-nitrobenzenesulfonyl chloride
CID 171005589
(E)-3-(2-bromo-5-methoxy-4-nitrophenyl)prop-2-enoic acid
CID 171007757
methyl 2-hydroxy-4-methoxy-5-nitrobenzoate
CID 71669123
2-amino-4-methoxy-5-nitrobenzamide
CID 131344074
4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066
1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol
CID 174813767
methyl 2-chlorosulfonyl-4-methoxy-5-nitrobenzoate
CID 167459516
2-methoxy-4-(6-methylheptoxy)-5-nitrobenzoyl chloride
CID 175047277
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methoxy-5-nitrobenzoyl chloride?
The IUPAC name of 2-bromo-4-methoxy-5-nitrobenzoyl chloride (CID 171007108) is 2-bromo-4-methoxy-5-nitrobenzoyl chloride.
What is the SMILES notation for 2-bromo-4-methoxy-5-nitrobenzoyl chloride?
The canonical SMILES for 2-bromo-4-methoxy-5-nitrobenzoyl chloride is COc1cc(Br)c(C(=O)Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-4-methoxy-5-nitrobenzoyl chloride?
The InChIKey is WMMJNZGPLXTELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClNO4/c1-15-7-3-5(9)4(8(10)12)2-6(7)11(13)14/h2-3H,1H3.
What are the key properties of 2-bromo-4-methoxy-5-nitrobenzoyl chloride?
2-bromo-4-methoxy-5-nitrobenzoyl chloride has a molecular weight of 294.49 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methoxy-5-nitrobenzoyl chloride is sourced from PubChem (CID 171007108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).