6-(1-isocyanatocyclopentyl)-7-methoxy-5-methyl-1,2,3,4-tetrahydronaphthalene

C18H23NO2 — CID 117459832

IUPAC6-(1-isocyanatocyclopentyl)-7-methoxy-5-methyl-1,2,3,4-tetrahydronaphthalene
SMILESCOc1cc2c(c(C)c1C1(N=C=O)CCCC1)CCCC2
InChIInChI=1S/C18H23NO2/c1-13-15-8-4-3-7-14(15)11-16(21-2)17(13)18(19-12-20)9-5-6-10-18/h11H,3-10H2,1-2H3
InChIKeyLNMNQKATNREZGJ-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.99
Rot. Bonds3

About 6-(1-isocyanatocyclopentyl)-7-methoxy-5-methyl-1,2,3,4-tetrahydronaphthalene

6-(1-isocyanatocyclopentyl)-7-methoxy-5-methyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 117459832) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 6-(1-isocyanatocyclopentyl)-7-methoxy-5-methyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name6-(1-isocyanatocyclopentyl)-7-methoxy-5-methyl-1,2,3,4-tetrahydronaphthalene
PubChem CID117459832
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name6-(1-isocyanatocyclopentyl)-7-methoxy-5-methyl-1,2,3,4-tetrahydronaphthalene
SMILESCOc1cc2c(c(C)c1C1(N=C=O)CCCC1)CCCC2
InChIInChI=1S/C18H23NO2/c1-13-15-8-4-3-7-14(15)11-16(21-2)17(13)18(19-12-20)9-5-6-10-18/h11H,3-10H2,1-2H3
InChIKeyLNMNQKATNREZGJ-UHFFFAOYSA-N
XLogP3.99
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.99
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-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375925
6-(1-isocyanatocyclopentyl)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene
CID 117485610
4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene
CID 82085805
6-(1-isocyanatocyclopentyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 117431375
4-chloro-6-(1-isocyanatocyclopentyl)-5-methoxy-2,3-dihydro-1H-indene
CID 117471230
4-(1-isocyanatocyclopropyl)-1,2-dimethoxy-3,5-dimethylbenzene
CID 117370441
1-chloro-2-(1-isocyanatocyclopentyl)-4-methoxy-3,5-dimethylbenzene
CID 117448869
2-chloro-3-(1-isocyanatocyclopentyl)-1,4-dimethoxybenzene
CID 117452301
2-(1-isocyanatocyclobutyl)-3-methoxy-6-methylphenol
CID 117337958
1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375926
5-chloro-1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylbenzene
CID 117418601
1-fluoro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxy-5-methylbenzene
CID 117447718

Frequently Asked Questions

What is the IUPAC name of 6-(1-isocyanatocyclopentyl)-7-methoxy-5-methyl-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 6-(1-isocyanatocyclopentyl)-7-methoxy-5-methyl-1,2,3,4-tetrahydronaphthalene (CID 117459832) is 6-(1-isocyanatocyclopentyl)-7-methoxy-5-methyl-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 6-(1-isocyanatocyclopentyl)-7-methoxy-5-methyl-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 6-(1-isocyanatocyclopentyl)-7-methoxy-5-methyl-1,2,3,4-tetrahydronaphthalene is COc1cc2c(c(C)c1C1(N=C=O)CCCC1)CCCC2.
What is the InChIKey of 6-(1-isocyanatocyclopentyl)-7-methoxy-5-methyl-1,2,3,4-tetrahydronaphthalene?
The InChIKey is LNMNQKATNREZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-13-15-8-4-3-7-14(15)11-16(21-2)17(13)18(19-12-20)9-5-6-10-18/h11H,3-10H2,1-2H3.
What are the key properties of 6-(1-isocyanatocyclopentyl)-7-methoxy-5-methyl-1,2,3,4-tetrahydronaphthalene?
6-(1-isocyanatocyclopentyl)-7-methoxy-5-methyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 285.39 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-isocyanatocyclopentyl)-7-methoxy-5-methyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 117459832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).