1-(4,4-dimethylcyclohexyl)-4-(1-isocyanatocyclopentyl)benzene

C20H27NO — CID 117479141

IUPAC1-(4,4-dimethylcyclohexyl)-4-(1-isocyanatocyclopentyl)benzene
SMILESCC1(C)CCC(c2ccc(C3(N=C=O)CCCC3)cc2)CC1
InChIInChI=1S/C20H27NO/c1-19(2)13-9-17(10-14-19)16-5-7-18(8-6-16)20(21-15-22)11-3-4-12-20/h5-8,17H,3-4,9-14H2,1-2H3
InChIKeyXARLBWIYZILANH-UHFFFAOYSA-N
MW297.44 g/mol
LogP5.48
Rot. Bonds3

About 1-(4,4-dimethylcyclohexyl)-4-(1-isocyanatocyclopentyl)benzene

1-(4,4-dimethylcyclohexyl)-4-(1-isocyanatocyclopentyl)benzene (PubChem CID 117479141) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is 1-(4,4-dimethylcyclohexyl)-4-(1-isocyanatocyclopentyl)benzene.

Molecular Properties

Compound Name1-(4,4-dimethylcyclohexyl)-4-(1-isocyanatocyclopentyl)benzene
PubChem CID117479141
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name1-(4,4-dimethylcyclohexyl)-4-(1-isocyanatocyclopentyl)benzene
SMILESCC1(C)CCC(c2ccc(C3(N=C=O)CCCC3)cc2)CC1
InChIInChI=1S/C20H27NO/c1-19(2)13-9-17(10-14-19)16-5-7-18(8-6-16)20(21-15-22)11-3-4-12-20/h5-8,17H,3-4,9-14H2,1-2H3
InChIKeyXARLBWIYZILANH-UHFFFAOYSA-N
XLogP5.48
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.44
LogP ≤ 55.48
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-(1-Isocyanato-1-methylethyl)-3-(1-methylethenyl)benzene
CID 604152
Benzene, 1-(1-isocyanato-1-methylethyl)-4-(1-methylethenyl)-
CID 17911
alpha,alpha,alpha',alpha'-Tetramethylxylylene diisocyanate
CID 17718
Isocyanic acid, trityl ester
CID 138336
1-(Isocyanatomethyl)-4-(propan-2-yl)benzene
CID 28299291
1-Fluoro-4-(1-isocyanatocyclopentyl)benzene
CID 82077056
1-(Isopropenylphenyl)-1,1-dimethylmethyl isocyanate
CID 21868101
1-Methyl-1-phenyl-ethylisocyanate
CID 2769430
1-(1-Isocyanatoethyl)-4-(2-methylpropyl)benzene
CID 10584318
1-(2-Isocyanatopropan-2-yl)-3-(propan-2-yl)benzene
CID 22394996
Styrene 1-(1-isocyanato-1-methylethyl)-3-(1-methylethenyl)benzene
CID 86591821
1-Tert-butyl-4-[difluoro(isocyanato)methyl]benzene
CID 640467

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylcyclohexyl)-4-(1-isocyanatocyclopentyl)benzene?
The IUPAC name of 1-(4,4-dimethylcyclohexyl)-4-(1-isocyanatocyclopentyl)benzene (CID 117479141) is 1-(4,4-dimethylcyclohexyl)-4-(1-isocyanatocyclopentyl)benzene.
What is the SMILES notation for 1-(4,4-dimethylcyclohexyl)-4-(1-isocyanatocyclopentyl)benzene?
The canonical SMILES for 1-(4,4-dimethylcyclohexyl)-4-(1-isocyanatocyclopentyl)benzene is CC1(C)CCC(c2ccc(C3(N=C=O)CCCC3)cc2)CC1.
What is the InChIKey of 1-(4,4-dimethylcyclohexyl)-4-(1-isocyanatocyclopentyl)benzene?
The InChIKey is XARLBWIYZILANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO/c1-19(2)13-9-17(10-14-19)16-5-7-18(8-6-16)20(21-15-22)11-3-4-12-20/h5-8,17H,3-4,9-14H2,1-2H3.
What are the key properties of 1-(4,4-dimethylcyclohexyl)-4-(1-isocyanatocyclopentyl)benzene?
1-(4,4-dimethylcyclohexyl)-4-(1-isocyanatocyclopentyl)benzene has a molecular weight of 297.44 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylcyclohexyl)-4-(1-isocyanatocyclopentyl)benzene is sourced from PubChem (CID 117479141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).