1-bromo-2-chloro-3-nitrobenzene

C6H3BrClNO2 — CID 22736053

IUPAC1-bromo-2-chloro-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(Br)c1Cl
InChIInChI=1S/C6H3BrClNO2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H
InChIKeyJNIDAGAFFKAPRV-UHFFFAOYSA-N
MW236.45 g/mol
LogP3.01
Rot. Bonds1

About 1-bromo-2-chloro-3-nitrobenzene

1-bromo-2-chloro-3-nitrobenzene (PubChem CID 22736053) has the molecular formula C6H3BrClNO2 and a molecular weight of 236.45 g/mol. Its IUPAC name is 1-bromo-2-chloro-3-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2-chloro-3-nitrobenzene
PubChem CID22736053
Molecular FormulaC6H3BrClNO2
Molecular Weight236.45 g/mol
Exact Mass234.90
IUPAC Name1-bromo-2-chloro-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(Br)c1Cl
InChIInChI=1S/C6H3BrClNO2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H
InChIKeyJNIDAGAFFKAPRV-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

1-bromo-2-nitrobenzene
CID 158366116
2-chloro-1-(18F)fluoro-3-nitrobenzene
CID 151209633
1-bromo-2-nitrobenzene;ethane
CID 91072043
2-chloro-3-nitrobenzoyl bromide
CID 139677086
(2-chloro-3-nitrophenyl)-trifluoroboranuide
CID 167720613
2-chloro-1-(difluoromethyl)-3-nitrobenzene
CID 71239400
lithium 2-chloro-3-nitrobenzenesulfonate
CID 101305328
1-bromo-5-(2-nitrophenyl)naphthalene
CID 118332360
2-(2-bromo-6-nitrophenyl)propan-2-amine
CID 164653573
1-bromo-2-nitrobenzene;propan-2-one
CID 46911798
magnesium;6-bromo-7-chloro-1H-indole;1-bromo-2-chloro-3-nitrobenzene;ethene;oxolane;bromide
CID 163673873
1-bromo-2-(2-chloroethoxy)-3-nitrobenzene
CID 81499939

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-chloro-3-nitrobenzene?
The IUPAC name of 1-bromo-2-chloro-3-nitrobenzene (CID 22736053) is 1-bromo-2-chloro-3-nitrobenzene.
What is the SMILES notation for 1-bromo-2-chloro-3-nitrobenzene?
The canonical SMILES for 1-bromo-2-chloro-3-nitrobenzene is O=[N+]([O-])c1cccc(Br)c1Cl.
What is the InChIKey of 1-bromo-2-chloro-3-nitrobenzene?
The InChIKey is JNIDAGAFFKAPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrClNO2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H.
What are the key properties of 1-bromo-2-chloro-3-nitrobenzene?
1-bromo-2-chloro-3-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-2-chloro-3-nitrobenzene is sourced from PubChem (CID 22736053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).