1-cyclopentyl-2-(1-isocyanatocyclopentyl)benzene

C17H21NO — CID 117391765

IUPAC1-cyclopentyl-2-(1-isocyanatocyclopentyl)benzene
SMILESO=C=NC1(c2ccccc2C2CCCC2)CCCC1
InChIInChI=1S/C17H21NO/c19-13-18-17(11-5-6-12-17)16-10-4-3-9-15(16)14-7-1-2-8-14/h3-4,9-10,14H,1-2,5-8,11-12H2
InChIKeyBVCHANUWOKIURB-UHFFFAOYSA-N
MW255.36 g/mol
LogP4.45
Rot. Bonds3

About 1-cyclopentyl-2-(1-isocyanatocyclopentyl)benzene

1-cyclopentyl-2-(1-isocyanatocyclopentyl)benzene (PubChem CID 117391765) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-cyclopentyl-2-(1-isocyanatocyclopentyl)benzene.

Molecular Properties

Compound Name1-cyclopentyl-2-(1-isocyanatocyclopentyl)benzene
PubChem CID117391765
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name1-cyclopentyl-2-(1-isocyanatocyclopentyl)benzene
SMILESO=C=NC1(c2ccccc2C2CCCC2)CCCC1
InChIInChI=1S/C17H21NO/c19-13-18-17(11-5-6-12-17)16-10-4-3-9-15(16)14-7-1-2-8-14/h3-4,9-10,14H,1-2,5-8,11-12H2
InChIKeyBVCHANUWOKIURB-UHFFFAOYSA-N
XLogP4.45
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.45
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

4-[2-(1-isocyanatocyclopentyl)phenyl]-1-methylpiperidine
CID 117458036
4-[2-(1-isocyanatocyclopropyl)phenyl]oxane
CID 117360119
1-fluoro-2-(1-isocyanatocyclopropyl)benzene
CID 82074923
[3-(1-isocyanatocyclobutyl)phenyl]cycloheptane
CID 117426969
1-(2-cyclohexylphenyl)cyclohexan-1-amine
CID 117397261
1-cyclohexyl-2-(1-methylcyclopentyl)benzene
CID 54179575
4-cyclopentyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117459837
2-(1-isocyanatocyclobutyl)benzonitrile
CID 117287817
1-(2-cyclopentylphenyl)cyclopropane-1-carbonitrile
CID 117047551
1-(2-cyclobutylphenyl)cyclopentane-1-carboxylic acid
CID 117362898
1-(2-cyclohexylphenyl)cyclobutane-1-carboxylic acid
CID 117399697
1-(2-cyclohexylphenyl)cyclopropane-1-carboxylic acid
CID 117362895

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-(1-isocyanatocyclopentyl)benzene?
The IUPAC name of 1-cyclopentyl-2-(1-isocyanatocyclopentyl)benzene (CID 117391765) is 1-cyclopentyl-2-(1-isocyanatocyclopentyl)benzene.
What is the SMILES notation for 1-cyclopentyl-2-(1-isocyanatocyclopentyl)benzene?
The canonical SMILES for 1-cyclopentyl-2-(1-isocyanatocyclopentyl)benzene is O=C=NC1(c2ccccc2C2CCCC2)CCCC1.
What is the InChIKey of 1-cyclopentyl-2-(1-isocyanatocyclopentyl)benzene?
The InChIKey is BVCHANUWOKIURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c19-13-18-17(11-5-6-12-17)16-10-4-3-9-15(16)14-7-1-2-8-14/h3-4,9-10,14H,1-2,5-8,11-12H2.
What are the key properties of 1-cyclopentyl-2-(1-isocyanatocyclopentyl)benzene?
1-cyclopentyl-2-(1-isocyanatocyclopentyl)benzene has a molecular weight of 255.36 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-(1-isocyanatocyclopentyl)benzene is sourced from PubChem (CID 117391765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).