[(3R)-1-(isocyanatomethyl)-3-methylcyclopentyl]methylbenzene

C15H19NO — CID 90964575

IUPAC[(3R)-1-(isocyanatomethyl)-3-methylcyclopentyl]methylbenzene
SMILESC[C@@H]1CCC(CN=C=O)(Cc2ccccc2)C1
InChIInChI=1S/C15H19NO/c1-13-7-8-15(9-13,11-16-12-17)10-14-5-3-2-4-6-14/h2-6,13H,7-11H2,1H3/t13-,15?/m1/s1
InChIKeyDRXSHWAHSMMEKP-AFYYWNPRSA-N
MW229.32 g/mol
LogP3.37
Rot. Bonds4

About [(3R)-1-(isocyanatomethyl)-3-methylcyclopentyl]methylbenzene

[(3R)-1-(isocyanatomethyl)-3-methylcyclopentyl]methylbenzene (PubChem CID 90964575) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is [(3R)-1-(isocyanatomethyl)-3-methylcyclopentyl]methylbenzene.

Molecular Properties

Compound Name[(3R)-1-(isocyanatomethyl)-3-methylcyclopentyl]methylbenzene
PubChem CID90964575
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name[(3R)-1-(isocyanatomethyl)-3-methylcyclopentyl]methylbenzene
SMILESC[C@@H]1CCC(CN=C=O)(Cc2ccccc2)C1
InChIInChI=1S/C15H19NO/c1-13-7-8-15(9-13,11-16-12-17)10-14-5-3-2-4-6-14/h2-6,13H,7-11H2,1H3/t13-,15?/m1/s1
InChIKeyDRXSHWAHSMMEKP-AFYYWNPRSA-N
XLogP3.37
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.37
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

Phenethyl isocyanate
CID 160602
3-Phenylpropyl isocyanate
CID 3427666
4-Phenylbutyl isocyanate
CID 15932353
3,3-Diphenylpropyl isocyanate
CID 21193598
1-Ethyl-4-(2-isocyanatoethyl)benzene
CID 4575623
(2-Isocyanatopropyl)benzene
CID 12258390
2,2-Diphenylethyl isocyanate
CID 12258391
N-(1-methyl-3,3-diphenylpropyl)isocyanate
CID 131492
1-(2-Isocyanatoethyl)-4-(propan-2-yl)benzene
CID 28296646
5-Benzyl-3,3-dimethyl-3,4-dihydro-2H-pyrrole
CID 9920580
(1-Isocyanato-2,2-dimethylpropyl)benzene
CID 15966262
(1-Isocyanato-2-methylpropyl)benzene
CID 22995066

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(isocyanatomethyl)-3-methylcyclopentyl]methylbenzene?
The IUPAC name of [(3R)-1-(isocyanatomethyl)-3-methylcyclopentyl]methylbenzene (CID 90964575) is [(3R)-1-(isocyanatomethyl)-3-methylcyclopentyl]methylbenzene.
What is the SMILES notation for [(3R)-1-(isocyanatomethyl)-3-methylcyclopentyl]methylbenzene?
The canonical SMILES for [(3R)-1-(isocyanatomethyl)-3-methylcyclopentyl]methylbenzene is C[C@@H]1CCC(CN=C=O)(Cc2ccccc2)C1.
What is the InChIKey of [(3R)-1-(isocyanatomethyl)-3-methylcyclopentyl]methylbenzene?
The InChIKey is DRXSHWAHSMMEKP-AFYYWNPRSA-N. The full InChI is InChI=1S/C15H19NO/c1-13-7-8-15(9-13,11-16-12-17)10-14-5-3-2-4-6-14/h2-6,13H,7-11H2,1H3/t13-,15?/m1/s1.
What are the key properties of [(3R)-1-(isocyanatomethyl)-3-methylcyclopentyl]methylbenzene?
[(3R)-1-(isocyanatomethyl)-3-methylcyclopentyl]methylbenzene has a molecular weight of 229.32 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(isocyanatomethyl)-3-methylcyclopentyl]methylbenzene is sourced from PubChem (CID 90964575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).