1-(bromomethyl)-3-chloro-4-methyl-2-nitrobenzene

C8H7BrClNO2 — CID 130836965

IUPAC1-(bromomethyl)-3-chloro-4-methyl-2-nitrobenzene
SMILESCc1ccc(CBr)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C8H7BrClNO2/c1-5-2-3-6(4-9)8(7(5)10)11(12)13/h2-3H,4H2,1H3
InChIKeyQQBIOFUPKKTHCK-UHFFFAOYSA-N
MW264.51 g/mol
LogP3.45
Rot. Bonds2

About 1-(bromomethyl)-3-chloro-4-methyl-2-nitrobenzene

1-(bromomethyl)-3-chloro-4-methyl-2-nitrobenzene (PubChem CID 130836965) has the molecular formula C8H7BrClNO2 and a molecular weight of 264.51 g/mol. Its IUPAC name is 1-(bromomethyl)-3-chloro-4-methyl-2-nitrobenzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-chloro-4-methyl-2-nitrobenzene
PubChem CID130836965
Molecular FormulaC8H7BrClNO2
Molecular Weight264.51 g/mol
Exact Mass262.93
IUPAC Name1-(bromomethyl)-3-chloro-4-methyl-2-nitrobenzene
SMILESCc1ccc(CBr)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C8H7BrClNO2/c1-5-2-3-6(4-9)8(7(5)10)11(12)13/h2-3H,4H2,1H3
InChIKeyQQBIOFUPKKTHCK-UHFFFAOYSA-N
XLogP3.45
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.51
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-(bromomethyl)-4-chloro-3-methyl-2-nitrobenzene
CID 131028162
5-bromo-1-(bromomethyl)-3-methyl-2-nitrobenzene
CID 131076822
1-(chloromethyl)-2,4-dimethyl-3-nitrobenzene
CID 13265345
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
1-(bromomethyl)-5-fluoro-3-methyl-2-nitrobenzene
CID 131170419
1-(chloromethyl)-3-fluoro-4-methyl-2-nitrobenzene
CID 130999829
1-(bromomethyl)-2-methyl-3-nitro-4-(trifluoromethyl)benzene
CID 131325575
2-chloro-1-fluoro-4-methyl-3-nitrobenzene
CID 130807356
1-chloro-2,4-dimethyl-3-nitrobenzene
CID 20508440
(3,4-dimethyl-2-nitrophenyl)methanol
CID 130867143
(3-fluoro-4-methyl-2-nitrophenyl)methanamine
CID 130968438
1,2-bis(bromomethyl)-4-nitrobenzene;ethane
CID 143301979

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-chloro-4-methyl-2-nitrobenzene?
The IUPAC name of 1-(bromomethyl)-3-chloro-4-methyl-2-nitrobenzene (CID 130836965) is 1-(bromomethyl)-3-chloro-4-methyl-2-nitrobenzene.
What is the SMILES notation for 1-(bromomethyl)-3-chloro-4-methyl-2-nitrobenzene?
The canonical SMILES for 1-(bromomethyl)-3-chloro-4-methyl-2-nitrobenzene is Cc1ccc(CBr)c([N+](=O)[O-])c1Cl.
What is the InChIKey of 1-(bromomethyl)-3-chloro-4-methyl-2-nitrobenzene?
The InChIKey is QQBIOFUPKKTHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClNO2/c1-5-2-3-6(4-9)8(7(5)10)11(12)13/h2-3H,4H2,1H3.
What are the key properties of 1-(bromomethyl)-3-chloro-4-methyl-2-nitrobenzene?
1-(bromomethyl)-3-chloro-4-methyl-2-nitrobenzene has a molecular weight of 264.51 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-chloro-4-methyl-2-nitrobenzene is sourced from PubChem (CID 130836965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).