1-(3,3-dimethylcyclohexyl)-4-(1-isocyanatocyclobutyl)benzene

C19H25NO — CID 117455796

IUPAC1-(3,3-dimethylcyclohexyl)-4-(1-isocyanatocyclobutyl)benzene
SMILESCC1(C)CCCC(c2ccc(C3(N=C=O)CCC3)cc2)C1
InChIInChI=1S/C19H25NO/c1-18(2)10-3-5-16(13-18)15-6-8-17(9-7-15)19(20-14-21)11-4-12-19/h6-9,16H,3-5,10-13H2,1-2H3
InChIKeyVPJGHSSRJMFQIS-UHFFFAOYSA-N
MW283.41 g/mol
LogP5.09
Rot. Bonds3

About 1-(3,3-dimethylcyclohexyl)-4-(1-isocyanatocyclobutyl)benzene

1-(3,3-dimethylcyclohexyl)-4-(1-isocyanatocyclobutyl)benzene (PubChem CID 117455796) has the molecular formula C19H25NO and a molecular weight of 283.41 g/mol. Its IUPAC name is 1-(3,3-dimethylcyclohexyl)-4-(1-isocyanatocyclobutyl)benzene.

Molecular Properties

Compound Name1-(3,3-dimethylcyclohexyl)-4-(1-isocyanatocyclobutyl)benzene
PubChem CID117455796
Molecular FormulaC19H25NO
Molecular Weight283.41 g/mol
Exact Mass283.19
IUPAC Name1-(3,3-dimethylcyclohexyl)-4-(1-isocyanatocyclobutyl)benzene
SMILESCC1(C)CCCC(c2ccc(C3(N=C=O)CCC3)cc2)C1
InChIInChI=1S/C19H25NO/c1-18(2)10-3-5-16(13-18)15-6-8-17(9-7-15)19(20-14-21)11-4-12-19/h6-9,16H,3-5,10-13H2,1-2H3
InChIKeyVPJGHSSRJMFQIS-UHFFFAOYSA-N
XLogP5.09
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.41
LogP ≤ 55.09
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-(4,4-dimethylcyclohexyl)-4-(1-isocyanatocyclopentyl)benzene
CID 117479141
1-cyclohexyl-4-(1-isocyanatocyclobutyl)benzene
CID 117391758
4-[4-(1-isocyanatocyclobutyl)phenyl]-1-methylazepane
CID 117458040
3-[4-(3,3-dimethylcyclohexyl)phenyl]propanal
CID 117363267
1-[[4-(3,3-dimethylcyclohexyl)phenyl]methyl]cyclopropan-1-amine
CID 117397294
[3-(1-isocyanatocyclobutyl)phenyl]cycloheptane
CID 117426969
4-[4-(1-isocyanatocyclobutyl)phenyl]-1-azabicyclo[2.2.2]octane
CID 117453958
1-(1-isocyanatocyclobutyl)-4-(1-methylsulfonylcyclopropyl)benzene
CID 117113050
3-[4-(3,3-dimethylcyclohexyl)phenyl]butanal
CID 117399936
1-fluoro-4-(1-isocyanatocyclopentyl)benzene
CID 82077056
1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene
CID 82081591
1-bromo-4-(1-isocyanatocyclohexyl)benzene
CID 82093849

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylcyclohexyl)-4-(1-isocyanatocyclobutyl)benzene?
The IUPAC name of 1-(3,3-dimethylcyclohexyl)-4-(1-isocyanatocyclobutyl)benzene (CID 117455796) is 1-(3,3-dimethylcyclohexyl)-4-(1-isocyanatocyclobutyl)benzene.
What is the SMILES notation for 1-(3,3-dimethylcyclohexyl)-4-(1-isocyanatocyclobutyl)benzene?
The canonical SMILES for 1-(3,3-dimethylcyclohexyl)-4-(1-isocyanatocyclobutyl)benzene is CC1(C)CCCC(c2ccc(C3(N=C=O)CCC3)cc2)C1.
What is the InChIKey of 1-(3,3-dimethylcyclohexyl)-4-(1-isocyanatocyclobutyl)benzene?
The InChIKey is VPJGHSSRJMFQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO/c1-18(2)10-3-5-16(13-18)15-6-8-17(9-7-15)19(20-14-21)11-4-12-19/h6-9,16H,3-5,10-13H2,1-2H3.
What are the key properties of 1-(3,3-dimethylcyclohexyl)-4-(1-isocyanatocyclobutyl)benzene?
1-(3,3-dimethylcyclohexyl)-4-(1-isocyanatocyclobutyl)benzene has a molecular weight of 283.41 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylcyclohexyl)-4-(1-isocyanatocyclobutyl)benzene is sourced from PubChem (CID 117455796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).