1-bromo-4-(1-isocyanatocyclohexyl)benzene

C13H14BrNO — CID 82093849

IUPAC1-bromo-4-(1-isocyanatocyclohexyl)benzene
SMILESO=C=NC1(c2ccc(Br)cc2)CCCCC1
InChIInChI=1S/C13H14BrNO/c14-12-6-4-11(5-7-12)13(15-10-16)8-2-1-3-9-13/h4-7H,1-3,8-9H2
InChIKeyKNSOOYVAEZINRR-UHFFFAOYSA-N
MW280.16 g/mol
LogP3.94
Rot. Bonds2

About 1-bromo-4-(1-isocyanatocyclohexyl)benzene

1-bromo-4-(1-isocyanatocyclohexyl)benzene (PubChem CID 82093849) has the molecular formula C13H14BrNO and a molecular weight of 280.16 g/mol. Its IUPAC name is 1-bromo-4-(1-isocyanatocyclohexyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(1-isocyanatocyclohexyl)benzene
PubChem CID82093849
Molecular FormulaC13H14BrNO
Molecular Weight280.16 g/mol
Exact Mass279.03
IUPAC Name1-bromo-4-(1-isocyanatocyclohexyl)benzene
SMILESO=C=NC1(c2ccc(Br)cc2)CCCCC1
InChIInChI=1S/C13H14BrNO/c14-12-6-4-11(5-7-12)13(15-10-16)8-2-1-3-9-13/h4-7H,1-3,8-9H2
InChIKeyKNSOOYVAEZINRR-UHFFFAOYSA-N
XLogP3.94
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-fluoro-4-(1-isocyanatocyclopentyl)benzene
CID 82077056
1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene
CID 82081591
4-[4-(1-isocyanatocyclobutyl)phenyl]-1-azabicyclo[2.2.2]octane
CID 117453958
1-cyclohexyl-4-(1-isocyanatocyclobutyl)benzene
CID 117391758
5-(1-isocyanatocyclopentyl)-2,3-dihydro-1H-indene
CID 117327358
4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene
CID 82085805
1-(2,2-dimethylpropyl)-4-(1-isocyanatocyclopentyl)benzene
CID 117397155
4-(1-isocyanatocyclopentyl)-2-methylphenol
CID 117309280
1-(difluoromethoxy)-4-(1-isocyanatocyclopentyl)benzene
CID 117385253
1-(1-isocyanatocyclopentyl)-4-(methoxymethyl)benzene
CID 117334446
1-(4,4-dimethylcyclohexyl)-4-(1-isocyanatocyclopentyl)benzene
CID 117479141
[1-[4-(1-isocyanatocyclobutyl)phenyl]cyclopropyl]methanol
CID 117113047

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(1-isocyanatocyclohexyl)benzene?
The IUPAC name of 1-bromo-4-(1-isocyanatocyclohexyl)benzene (CID 82093849) is 1-bromo-4-(1-isocyanatocyclohexyl)benzene.
What is the SMILES notation for 1-bromo-4-(1-isocyanatocyclohexyl)benzene?
The canonical SMILES for 1-bromo-4-(1-isocyanatocyclohexyl)benzene is O=C=NC1(c2ccc(Br)cc2)CCCCC1.
What is the InChIKey of 1-bromo-4-(1-isocyanatocyclohexyl)benzene?
The InChIKey is KNSOOYVAEZINRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO/c14-12-6-4-11(5-7-12)13(15-10-16)8-2-1-3-9-13/h4-7H,1-3,8-9H2.
What are the key properties of 1-bromo-4-(1-isocyanatocyclohexyl)benzene?
1-bromo-4-(1-isocyanatocyclohexyl)benzene has a molecular weight of 280.16 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(1-isocyanatocyclohexyl)benzene is sourced from PubChem (CID 82093849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).