5-bromo-2-propan-2-ylcyclohexane-1-carbonitrile

C10H16BrN — CID 165498220

IUPAC5-bromo-2-propan-2-ylcyclohexane-1-carbonitrile
SMILESCC(C)C1CCC(Br)CC1C#N
InChIInChI=1S/C10H16BrN/c1-7(2)10-4-3-9(11)5-8(10)6-12/h7-10H,3-5H2,1-2H3
InChIKeyDWGHNUCFRADGKB-UHFFFAOYSA-N
MW230.15 g/mol
LogP3.35
Rot. Bonds1

About 5-bromo-2-propan-2-ylcyclohexane-1-carbonitrile

5-bromo-2-propan-2-ylcyclohexane-1-carbonitrile (PubChem CID 165498220) has the molecular formula C10H16BrN and a molecular weight of 230.15 g/mol. Its IUPAC name is 5-bromo-2-propan-2-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name5-bromo-2-propan-2-ylcyclohexane-1-carbonitrile
PubChem CID165498220
Molecular FormulaC10H16BrN
Molecular Weight230.15 g/mol
Exact Mass229.05
IUPAC Name5-bromo-2-propan-2-ylcyclohexane-1-carbonitrile
SMILESCC(C)C1CCC(Br)CC1C#N
InChIInChI=1S/C10H16BrN/c1-7(2)10-4-3-9(11)5-8(10)6-12/h7-10H,3-5H2,1-2H3
InChIKeyDWGHNUCFRADGKB-UHFFFAOYSA-N
XLogP3.35
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.15
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-propan-2-ylcyclobutane-1-carbonitrile
CID 122449449
(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile
CID 93286230
cis-(1S,2R)-2-propan-2-ylcyclopropane-1-carbonitrile
CID 89002737
trans-(1S,2R)-2-[(1R)-1-aminoethyl]cyclopropane-1-carbonitrile
CID 89421180
5-bromo-2-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 165491323
cis-(1S,2S)-2-[1-(methylamino)ethyl]cyclobutane-1-carbonitrile
CID 134504917
2-[1-(2-cyanocyclopentyl)ethyl]cyclopentane-1-carbonitrile
CID 68839598
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfonylformonitrile
CID 15325099
(4R)-2-bromo-4-methylcyclohexane-1-carbonitrile
CID 130748404
ethanol;N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile;sulfurochloridic acid
CID 159773161
cis-(1R,2R)-2-propan-2-ylcyclobutan-1-ol
CID 153486186
cis-(1S,2S)-2-methylcyclopropane-1-carbonitrile
CID 58392287

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-propan-2-ylcyclohexane-1-carbonitrile?
The IUPAC name of 5-bromo-2-propan-2-ylcyclohexane-1-carbonitrile (CID 165498220) is 5-bromo-2-propan-2-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for 5-bromo-2-propan-2-ylcyclohexane-1-carbonitrile?
The canonical SMILES for 5-bromo-2-propan-2-ylcyclohexane-1-carbonitrile is CC(C)C1CCC(Br)CC1C#N.
What is the InChIKey of 5-bromo-2-propan-2-ylcyclohexane-1-carbonitrile?
The InChIKey is DWGHNUCFRADGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN/c1-7(2)10-4-3-9(11)5-8(10)6-12/h7-10H,3-5H2,1-2H3.
What are the key properties of 5-bromo-2-propan-2-ylcyclohexane-1-carbonitrile?
5-bromo-2-propan-2-ylcyclohexane-1-carbonitrile has a molecular weight of 230.15 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-propan-2-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 165498220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).