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

C17H21NO2 — CID 117431375

IUPAC6-(1-isocyanatocyclopentyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene
SMILESCOc1c(C2(N=C=O)CCCC2)ccc2c1CCCC2
InChIInChI=1S/C17H21NO2/c1-20-16-14-7-3-2-6-13(14)8-9-15(16)17(18-12-19)10-4-5-11-17/h8-9H,2-7,10-11H2,1H3
InChIKeyPGGYZNBUXIEWRL-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.68
Rot. Bonds3

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

6-(1-isocyanatocyclopentyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene (PubChem CID 117431375) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 6-(1-isocyanatocyclopentyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name6-(1-isocyanatocyclopentyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene
PubChem CID117431375
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name6-(1-isocyanatocyclopentyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene
SMILESCOc1c(C2(N=C=O)CCCC2)ccc2c1CCCC2
InChIInChI=1S/C17H21NO2/c1-20-16-14-7-3-2-6-13(14)8-9-15(16)17(18-12-19)10-4-5-11-17/h8-9H,2-7,10-11H2,1H3
InChIKeyPGGYZNBUXIEWRL-UHFFFAOYSA-N
XLogP3.68
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.68
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-isocyanatocyclopropyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 117360104
1-(1-isocyanatocyclopentyl)-2,3-dimethoxy-4-methylbenzene
CID 117407453
6-(1-isocyanatocyclopentyl)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene
CID 117485610
3-bromo-1-(1-isocyanatocyclopentyl)-2-methoxy-4-methylbenzene
CID 117494887
4-chloro-6-(1-isocyanatocyclopentyl)-5-methoxy-2,3-dihydro-1H-indene
CID 117471230
1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene
CID 117452314
1-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentane-1-carboxylic acid
CID 117438584
1-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117334453
4-(1-isocyanatocyclopentyl)-7-methoxy-2-methyl-1-benzofuran
CID 117431005
1-(4-methoxy-2,3-dihydro-1H-inden-5-yl)cyclopentane-1-carboxylic acid
CID 117405081
1-ethyl-3-(1-isocyanatocyclobutyl)-2-methoxybenzene
CID 117334412
5-bromo-1-(1-isocyanatocyclobutyl)-2-methoxy-3-methylbenzene
CID 117477025

Frequently Asked Questions

What is the IUPAC name of 6-(1-isocyanatocyclopentyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 6-(1-isocyanatocyclopentyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene (CID 117431375) is 6-(1-isocyanatocyclopentyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 6-(1-isocyanatocyclopentyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 6-(1-isocyanatocyclopentyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene is COc1c(C2(N=C=O)CCCC2)ccc2c1CCCC2.
What is the InChIKey of 6-(1-isocyanatocyclopentyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene?
The InChIKey is PGGYZNBUXIEWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-20-16-14-7-3-2-6-13(14)8-9-15(16)17(18-12-19)10-4-5-11-17/h8-9H,2-7,10-11H2,1H3.
What are the key properties of 6-(1-isocyanatocyclopentyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene?
6-(1-isocyanatocyclopentyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene has a molecular weight of 271.36 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-isocyanatocyclopentyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 117431375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).