2-bromo-1-[(2-bromocyclohexyl)methyl]-3-nitrobenzene

C13H15Br2NO2 — CID 114048915

IUPAC2-bromo-1-[(2-bromocyclohexyl)methyl]-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(CC2CCCCC2Br)c1Br
InChIInChI=1S/C13H15Br2NO2/c14-11-6-2-1-4-9(11)8-10-5-3-7-12(13(10)15)16(17)18/h3,5,7,9,11H,1-2,4,6,8H2
InChIKeyRARSXBZYZALLLI-UHFFFAOYSA-N
MW377.08 g/mol
LogP4.85
Rot. Bonds3

About 2-bromo-1-[(2-bromocyclohexyl)methyl]-3-nitrobenzene

2-bromo-1-[(2-bromocyclohexyl)methyl]-3-nitrobenzene (PubChem CID 114048915) has the molecular formula C13H15Br2NO2 and a molecular weight of 377.08 g/mol. Its IUPAC name is 2-bromo-1-[(2-bromocyclohexyl)methyl]-3-nitrobenzene.

Molecular Properties

Compound Name2-bromo-1-[(2-bromocyclohexyl)methyl]-3-nitrobenzene
PubChem CID114048915
Molecular FormulaC13H15Br2NO2
Molecular Weight377.08 g/mol
Exact Mass374.95
IUPAC Name2-bromo-1-[(2-bromocyclohexyl)methyl]-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(CC2CCCCC2Br)c1Br
InChIInChI=1S/C13H15Br2NO2/c14-11-6-2-1-4-9(11)8-10-5-3-7-12(13(10)15)16(17)18/h3,5,7,9,11H,1-2,4,6,8H2
InChIKeyRARSXBZYZALLLI-UHFFFAOYSA-N
XLogP4.85
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.08
LogP ≤ 54.85
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-bromo-2-[(2-bromo-4-nitrophenyl)methyl]cycloheptane
CID 63472397
1-[(2-bromocyclohexyl)methyl]-4-nitrobenzene
CID 63471047
1-[(2-bromo-5-ethylcyclohexyl)methyl]-2-methyl-3-nitrobenzene
CID 63472419
1-[(2-bromocyclohexyl)methyl]-2-fluorobenzene
CID 63471632
2-[(4-bromo-2-nitrophenyl)methyl]cycloheptan-1-amine
CID 114381996
2-bromo-1-[(4-methylcyclohexyl)oxymethyl]-3-nitrobenzene
CID 114048711
N-[(2-bromo-3-nitrophenyl)methyl]-2-cyclopropylpropan-2-amine
CID 114110903
N-[(2-bromocyclohexyl)methyl]-2-nitrobenzamide
CID 114312172
1-[(2-bromocyclopentyl)methyl]-2,3-dichlorobenzene
CID 107309484
2-[2-(2-nitrophenyl)ethyl]cyclohexan-1-amine
CID 63061960
N-[(2-bromo-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
CID 114048779
N-[(2-bromo-3-nitrophenyl)methyl]-N-(2-methylpropyl)cyclopropanamine
CID 114048651

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(2-bromocyclohexyl)methyl]-3-nitrobenzene?
The IUPAC name of 2-bromo-1-[(2-bromocyclohexyl)methyl]-3-nitrobenzene (CID 114048915) is 2-bromo-1-[(2-bromocyclohexyl)methyl]-3-nitrobenzene.
What is the SMILES notation for 2-bromo-1-[(2-bromocyclohexyl)methyl]-3-nitrobenzene?
The canonical SMILES for 2-bromo-1-[(2-bromocyclohexyl)methyl]-3-nitrobenzene is O=[N+]([O-])c1cccc(CC2CCCCC2Br)c1Br.
What is the InChIKey of 2-bromo-1-[(2-bromocyclohexyl)methyl]-3-nitrobenzene?
The InChIKey is RARSXBZYZALLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO2/c14-11-6-2-1-4-9(11)8-10-5-3-7-12(13(10)15)16(17)18/h3,5,7,9,11H,1-2,4,6,8H2.
What are the key properties of 2-bromo-1-[(2-bromocyclohexyl)methyl]-3-nitrobenzene?
2-bromo-1-[(2-bromocyclohexyl)methyl]-3-nitrobenzene has a molecular weight of 377.08 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(2-bromocyclohexyl)methyl]-3-nitrobenzene is sourced from PubChem (CID 114048915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).