1-bromo-4-chloro-2-nitrobenzene

C6H3BrClNO2 — CID 2794904

IUPAC1-bromo-4-chloro-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)ccc1Br
InChIInChI=1S/C6H3BrClNO2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H
InChIKeyUKTIMFAJRPSNGR-UHFFFAOYSA-N
MW236.45 g/mol
LogP3.01
Rot. Bonds1

About 1-bromo-4-chloro-2-nitrobenzene

1-bromo-4-chloro-2-nitrobenzene (PubChem CID 2794904) has the molecular formula C6H3BrClNO2 and a molecular weight of 236.45 g/mol. Its IUPAC name is 1-bromo-4-chloro-2-nitrobenzene.

Molecular Properties

Compound Name1-bromo-4-chloro-2-nitrobenzene
PubChem CID2794904
Molecular FormulaC6H3BrClNO2
Molecular Weight236.45 g/mol
Exact Mass234.90
IUPAC Name1-bromo-4-chloro-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)ccc1Br
InChIInChI=1S/C6H3BrClNO2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H
InChIKeyUKTIMFAJRPSNGR-UHFFFAOYSA-N
XLogP3.01
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.45
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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4-bromo-N-[(4-chlorophenyl)methyl]-3-nitroaniline
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1-[(E)-2-(2-bromophenyl)ethenyl]-4-chloro-2-nitrobenzene
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4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
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2-bromo-4-chloro-1-(2-nitrophenyl)benzene
CID 162775338
1-bromo-4-[(4-chloro-2-methylphenoxy)methyl]-2-nitrobenzene
CID 115557964
4-bromo-N'-(3-chlorobenzoyl)-3-nitrobenzohydrazide
CID 8913316
CID 58762875
CID 58762875
1,5-dibromo-2-chloro-4-nitrobenzene
CID 154213219
4-bromo-3-nitrobenzaldehyde
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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-chloro-2-nitrobenzene?
The IUPAC name of 1-bromo-4-chloro-2-nitrobenzene (CID 2794904) is 1-bromo-4-chloro-2-nitrobenzene.
What is the SMILES notation for 1-bromo-4-chloro-2-nitrobenzene?
The canonical SMILES for 1-bromo-4-chloro-2-nitrobenzene is O=[N+]([O-])c1cc(Cl)ccc1Br.
What is the InChIKey of 1-bromo-4-chloro-2-nitrobenzene?
The InChIKey is UKTIMFAJRPSNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrClNO2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H.
What are the key properties of 1-bromo-4-chloro-2-nitrobenzene?
1-bromo-4-chloro-2-nitrobenzene has a molecular weight of 236.45 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-chloro-2-nitrobenzene is sourced from PubChem (CID 2794904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).