2-chloro-4-(1-isocyanatocyclopentyl)-1-propan-2-ylbenzene

C15H18ClNO — CID 117414213

IUPAC2-chloro-4-(1-isocyanatocyclopentyl)-1-propan-2-ylbenzene
SMILESCC(C)c1ccc(C2(N=C=O)CCCC2)cc1Cl
InChIInChI=1S/C15H18ClNO/c1-11(2)13-6-5-12(9-14(13)16)15(17-10-18)7-3-4-8-15/h5-6,9,11H,3-4,7-8H2,1-2H3
InChIKeyWQWMYFJHMDNBTJ-UHFFFAOYSA-N
MW263.77 g/mol
LogP4.57
Rot. Bonds3

About 2-chloro-4-(1-isocyanatocyclopentyl)-1-propan-2-ylbenzene

2-chloro-4-(1-isocyanatocyclopentyl)-1-propan-2-ylbenzene (PubChem CID 117414213) has the molecular formula C15H18ClNO and a molecular weight of 263.77 g/mol. Its IUPAC name is 2-chloro-4-(1-isocyanatocyclopentyl)-1-propan-2-ylbenzene.

Molecular Properties

Compound Name2-chloro-4-(1-isocyanatocyclopentyl)-1-propan-2-ylbenzene
PubChem CID117414213
Molecular FormulaC15H18ClNO
Molecular Weight263.77 g/mol
Exact Mass263.11
IUPAC Name2-chloro-4-(1-isocyanatocyclopentyl)-1-propan-2-ylbenzene
SMILESCC(C)c1ccc(C2(N=C=O)CCCC2)cc1Cl
InChIInChI=1S/C15H18ClNO/c1-11(2)13-6-5-12(9-14(13)16)15(17-10-18)7-3-4-8-15/h5-6,9,11H,3-4,7-8H2,1-2H3
InChIKeyWQWMYFJHMDNBTJ-UHFFFAOYSA-N
XLogP4.57
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 54.57
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-isocyanatocyclopentyl)-4-propan-2-ylbenzene
CID 82081591
4-(1-isocyanatocyclopentyl)-2-phenyl-1-propan-2-ylbenzene
CID 117490845
2-chloro-1-cyclopropylsulfanyl-4-(1-isocyanatocyclopentyl)benzene
CID 117474103
1-fluoro-4-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene
CID 117312308
2-chloro-1-cyclobutyloxy-4-(1-isocyanatocyclopentyl)benzene
CID 117471227
5-(1-isocyanatocyclopentyl)-2,3-dihydro-1H-indene
CID 117327358
4-(1-isocyanatocyclopentyl)-2-methylphenol
CID 117309280
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117397392
2-(1-isocyanatocyclopentyl)-3-methoxy-1,4-di(propan-2-yl)benzene
CID 117485718
4-bromo-2-(1-isocyanatocyclobutyl)-1-propan-2-ylbenzene
CID 117474518
1-chloro-5-(1-isocyanatocyclopentyl)-2-methoxy-3-methylbenzene
CID 117418620
1-fluoro-4-(1-isocyanatocyclobutyl)-2-methylsulfanylbenzene
CID 117346810

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1-isocyanatocyclopentyl)-1-propan-2-ylbenzene?
The IUPAC name of 2-chloro-4-(1-isocyanatocyclopentyl)-1-propan-2-ylbenzene (CID 117414213) is 2-chloro-4-(1-isocyanatocyclopentyl)-1-propan-2-ylbenzene.
What is the SMILES notation for 2-chloro-4-(1-isocyanatocyclopentyl)-1-propan-2-ylbenzene?
The canonical SMILES for 2-chloro-4-(1-isocyanatocyclopentyl)-1-propan-2-ylbenzene is CC(C)c1ccc(C2(N=C=O)CCCC2)cc1Cl.
What is the InChIKey of 2-chloro-4-(1-isocyanatocyclopentyl)-1-propan-2-ylbenzene?
The InChIKey is WQWMYFJHMDNBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO/c1-11(2)13-6-5-12(9-14(13)16)15(17-10-18)7-3-4-8-15/h5-6,9,11H,3-4,7-8H2,1-2H3.
What are the key properties of 2-chloro-4-(1-isocyanatocyclopentyl)-1-propan-2-ylbenzene?
2-chloro-4-(1-isocyanatocyclopentyl)-1-propan-2-ylbenzene has a molecular weight of 263.77 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1-isocyanatocyclopentyl)-1-propan-2-ylbenzene is sourced from PubChem (CID 117414213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).