6-(1-isocyanatocyclopentyl)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene

C18H23NO3 — CID 117485610

IUPAC6-(1-isocyanatocyclopentyl)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene
SMILESCOc1cc(C2(N=C=O)CCCC2)c(OC)c2c1CCCC2
InChIInChI=1S/C18H23NO3/c1-21-16-11-15(18(19-12-20)9-5-6-10-18)17(22-2)14-8-4-3-7-13(14)16/h11H,3-10H2,1-2H3
InChIKeyVYWJXNJBVMRBJK-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.69
Rot. Bonds4

About 6-(1-isocyanatocyclopentyl)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene

6-(1-isocyanatocyclopentyl)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene (PubChem CID 117485610) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 6-(1-isocyanatocyclopentyl)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name6-(1-isocyanatocyclopentyl)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene
PubChem CID117485610
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name6-(1-isocyanatocyclopentyl)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene
SMILESCOc1cc(C2(N=C=O)CCCC2)c(OC)c2c1CCCC2
InChIInChI=1S/C18H23NO3/c1-21-16-11-15(18(19-12-20)9-5-6-10-18)17(22-2)14-8-4-3-7-13(14)16/h11H,3-10H2,1-2H3
InChIKeyVYWJXNJBVMRBJK-UHFFFAOYSA-N
XLogP3.69
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
6-(1-isocyanatocyclopropyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 117360104
2,4-difluoro-1-(1-isocyanatocyclobutyl)-3,5-dimethoxybenzene
CID 117425985
4-chloro-6-(1-isocyanatocyclopentyl)-5-methoxy-2,3-dihydro-1H-indene
CID 117471230
5-tert-butyl-1-(1-isocyanatocyclobutyl)-2,3-dimethoxybenzene
CID 117467578
1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-(trifluoromethyl)benzene
CID 117485360
1-(1-isocyanatocyclopentyl)-2,3-dimethoxy-4-methylbenzene
CID 117407453
1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375926
1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene
CID 117412624
5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol
CID 117380650
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

Frequently Asked Questions

What is the IUPAC name of 6-(1-isocyanatocyclopentyl)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 6-(1-isocyanatocyclopentyl)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene (CID 117485610) is 6-(1-isocyanatocyclopentyl)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 6-(1-isocyanatocyclopentyl)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 6-(1-isocyanatocyclopentyl)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene is COc1cc(C2(N=C=O)CCCC2)c(OC)c2c1CCCC2.
What is the InChIKey of 6-(1-isocyanatocyclopentyl)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene?
The InChIKey is VYWJXNJBVMRBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-21-16-11-15(18(19-12-20)9-5-6-10-18)17(22-2)14-8-4-3-7-13(14)16/h11H,3-10H2,1-2H3.
What are the key properties of 6-(1-isocyanatocyclopentyl)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene?
6-(1-isocyanatocyclopentyl)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene has a molecular weight of 301.39 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-isocyanatocyclopentyl)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 117485610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).