1-chloro-2-(1-isocyanatocyclopentyl)-4-methoxy-3,5-dimethylbenzene

C15H18ClNO2 — CID 117448869

IUPAC1-chloro-2-(1-isocyanatocyclopentyl)-4-methoxy-3,5-dimethylbenzene
SMILESCOc1c(C)cc(Cl)c(C2(N=C=O)CCCC2)c1C
InChIInChI=1S/C15H18ClNO2/c1-10-8-12(16)13(11(2)14(10)19-3)15(17-9-18)6-4-5-7-15/h8H,4-7H2,1-3H3
InChIKeyMAEGLVRAODOQLO-UHFFFAOYSA-N
MW279.77 g/mol
LogP4.07
Rot. Bonds3

About 1-chloro-2-(1-isocyanatocyclopentyl)-4-methoxy-3,5-dimethylbenzene

1-chloro-2-(1-isocyanatocyclopentyl)-4-methoxy-3,5-dimethylbenzene (PubChem CID 117448869) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is 1-chloro-2-(1-isocyanatocyclopentyl)-4-methoxy-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-chloro-2-(1-isocyanatocyclopentyl)-4-methoxy-3,5-dimethylbenzene
PubChem CID117448869
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Name1-chloro-2-(1-isocyanatocyclopentyl)-4-methoxy-3,5-dimethylbenzene
SMILESCOc1c(C)cc(Cl)c(C2(N=C=O)CCCC2)c1C
InChIInChI=1S/C15H18ClNO2/c1-10-8-12(16)13(11(2)14(10)19-3)15(17-9-18)6-4-5-7-15/h8H,4-7H2,1-3H3
InChIKeyMAEGLVRAODOQLO-UHFFFAOYSA-N
XLogP4.07
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chloro-5-(1-isocyanatocyclopentyl)-2-methoxy-3-methylbenzene
CID 117418620
1-chloro-5-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117456022
4-chloro-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol
CID 117418617
1-chloro-5-(1-isocyanatocyclobutyl)-2,3-dimethoxy-4-methylbenzene
CID 117452286
1-fluoro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxy-5-methylbenzene
CID 117447718
1-chloro-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-3-methylbenzene
CID 117456025
4-(1-isocyanatocyclopropyl)-1,2-dimethoxy-3,5-dimethylbenzene
CID 117370441
2-chloro-1-fluoro-3-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene
CID 117392075
4-chloro-6-(1-isocyanatocyclobutyl)-2-methoxy-3-methylphenol
CID 117422804
1-bromo-5-(1-isocyanatocyclopentyl)-2-methoxy-3,4,6-trimethylbenzene
CID 117112671
1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene
CID 117452314
8-chloro-7-(1-isocyanatocyclopentyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 117492672

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(1-isocyanatocyclopentyl)-4-methoxy-3,5-dimethylbenzene?
The IUPAC name of 1-chloro-2-(1-isocyanatocyclopentyl)-4-methoxy-3,5-dimethylbenzene (CID 117448869) is 1-chloro-2-(1-isocyanatocyclopentyl)-4-methoxy-3,5-dimethylbenzene.
What is the SMILES notation for 1-chloro-2-(1-isocyanatocyclopentyl)-4-methoxy-3,5-dimethylbenzene?
The canonical SMILES for 1-chloro-2-(1-isocyanatocyclopentyl)-4-methoxy-3,5-dimethylbenzene is COc1c(C)cc(Cl)c(C2(N=C=O)CCCC2)c1C.
What is the InChIKey of 1-chloro-2-(1-isocyanatocyclopentyl)-4-methoxy-3,5-dimethylbenzene?
The InChIKey is MAEGLVRAODOQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-10-8-12(16)13(11(2)14(10)19-3)15(17-9-18)6-4-5-7-15/h8H,4-7H2,1-3H3.
What are the key properties of 1-chloro-2-(1-isocyanatocyclopentyl)-4-methoxy-3,5-dimethylbenzene?
1-chloro-2-(1-isocyanatocyclopentyl)-4-methoxy-3,5-dimethylbenzene has a molecular weight of 279.77 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(1-isocyanatocyclopentyl)-4-methoxy-3,5-dimethylbenzene is sourced from PubChem (CID 117448869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).