4-chloro-6-(1-isocyanatocyclopentyl)-5-methoxy-2,3-dihydro-1H-indene

C16H18ClNO2 — CID 117471230

IUPAC4-chloro-6-(1-isocyanatocyclopentyl)-5-methoxy-2,3-dihydro-1H-indene
SMILESCOc1c(C2(N=C=O)CCCC2)cc2c(c1Cl)CCC2
InChIInChI=1S/C16H18ClNO2/c1-20-15-13(16(18-10-19)7-2-3-8-16)9-11-5-4-6-12(11)14(15)17/h9H,2-8H2,1H3
InChIKeyJJKJGOSOSXPWHE-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.94
Rot. Bonds3

About 4-chloro-6-(1-isocyanatocyclopentyl)-5-methoxy-2,3-dihydro-1H-indene

4-chloro-6-(1-isocyanatocyclopentyl)-5-methoxy-2,3-dihydro-1H-indene (PubChem CID 117471230) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 4-chloro-6-(1-isocyanatocyclopentyl)-5-methoxy-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name4-chloro-6-(1-isocyanatocyclopentyl)-5-methoxy-2,3-dihydro-1H-indene
PubChem CID117471230
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name4-chloro-6-(1-isocyanatocyclopentyl)-5-methoxy-2,3-dihydro-1H-indene
SMILESCOc1c(C2(N=C=O)CCCC2)cc2c(c1Cl)CCC2
InChIInChI=1S/C16H18ClNO2/c1-20-15-13(16(18-10-19)7-2-3-8-16)9-11-5-4-6-12(11)14(15)17/h9H,2-8H2,1H3
InChIKeyJJKJGOSOSXPWHE-UHFFFAOYSA-N
XLogP3.94
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.94
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

6-(1-isocyanatocyclopentyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 117431375
1-(7-chloro-6-methoxy-2,3-dihydro-1H-inden-5-yl)cyclohexan-1-amine
CID 117449191
6-(1-isocyanatocyclopentyl)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene
CID 117485610
6-(1-isocyanatocyclopropyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 117360104
1-chloro-5-(1-isocyanatocyclopentyl)-2-methoxy-3-methylbenzene
CID 117418620
1-chloro-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-3-methylbenzene
CID 117456025
1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene
CID 117452314
1-(1-isocyanatocyclopentyl)-2,3-dimethoxy-4-methylbenzene
CID 117407453
1-chloro-5-(1-isocyanatocyclobutyl)-2,3-dimethoxy-4-methylbenzene
CID 117452286
5-bromo-1-(1-isocyanatocyclobutyl)-2-methoxy-3-methylbenzene
CID 117477025
6-(1-isocyanatocyclopentyl)-7-methoxy-5-methyl-1,2,3,4-tetrahydronaphthalene
CID 117459832
1-chloro-2-(1-isocyanatocyclopentyl)-4-methoxy-3,5-dimethylbenzene
CID 117448869

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(1-isocyanatocyclopentyl)-5-methoxy-2,3-dihydro-1H-indene?
The IUPAC name of 4-chloro-6-(1-isocyanatocyclopentyl)-5-methoxy-2,3-dihydro-1H-indene (CID 117471230) is 4-chloro-6-(1-isocyanatocyclopentyl)-5-methoxy-2,3-dihydro-1H-indene.
What is the SMILES notation for 4-chloro-6-(1-isocyanatocyclopentyl)-5-methoxy-2,3-dihydro-1H-indene?
The canonical SMILES for 4-chloro-6-(1-isocyanatocyclopentyl)-5-methoxy-2,3-dihydro-1H-indene is COc1c(C2(N=C=O)CCCC2)cc2c(c1Cl)CCC2.
What is the InChIKey of 4-chloro-6-(1-isocyanatocyclopentyl)-5-methoxy-2,3-dihydro-1H-indene?
The InChIKey is JJKJGOSOSXPWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c1-20-15-13(16(18-10-19)7-2-3-8-16)9-11-5-4-6-12(11)14(15)17/h9H,2-8H2,1H3.
What are the key properties of 4-chloro-6-(1-isocyanatocyclopentyl)-5-methoxy-2,3-dihydro-1H-indene?
4-chloro-6-(1-isocyanatocyclopentyl)-5-methoxy-2,3-dihydro-1H-indene has a molecular weight of 291.78 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(1-isocyanatocyclopentyl)-5-methoxy-2,3-dihydro-1H-indene is sourced from PubChem (CID 117471230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).