1-(1-isocyanatocyclopentyl)-2-methoxynaphthalene

C17H17NO2 — CID 117421791

IUPAC1-(1-isocyanatocyclopentyl)-2-methoxynaphthalene
SMILESCOc1ccc2ccccc2c1C1(N=C=O)CCCC1
InChIInChI=1S/C17H17NO2/c1-20-15-9-8-13-6-2-3-7-14(13)16(15)17(18-12-19)10-4-5-11-17/h2-3,6-9H,4-5,10-11H2,1H3
InChIKeyKTCUBLYCZMPMEP-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.95
Rot. Bonds3

About 1-(1-isocyanatocyclopentyl)-2-methoxynaphthalene

1-(1-isocyanatocyclopentyl)-2-methoxynaphthalene (PubChem CID 117421791) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-(1-isocyanatocyclopentyl)-2-methoxynaphthalene.

Molecular Properties

Compound Name1-(1-isocyanatocyclopentyl)-2-methoxynaphthalene
PubChem CID117421791
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name1-(1-isocyanatocyclopentyl)-2-methoxynaphthalene
SMILESCOc1ccc2ccccc2c1C1(N=C=O)CCCC1
InChIInChI=1S/C17H17NO2/c1-20-15-9-8-13-6-2-3-7-14(13)16(15)17(18-12-19)10-4-5-11-17/h2-3,6-9H,4-5,10-11H2,1H3
InChIKeyKTCUBLYCZMPMEP-UHFFFAOYSA-N
XLogP3.95
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.95
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

2-chloro-3-(1-isocyanatocyclopentyl)-1,4-dimethoxybenzene
CID 117452301
2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene
CID 117312016
1-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375925
2-(1-isocyanatocyclobutyl)-1,4-dimethoxy-3-methylsulfanylbenzene
CID 117448038
2-(1-isocyanatocyclobutyl)-3-methoxy-6-methylphenol
CID 117337958
2-(1-isocyanatocyclobutyl)-1-methoxy-3-methylsulfanylbenzene
CID 117376765
4-(1-isocyanatocyclopentyl)-7-methoxy-1-benzothiophene
CID 117436166
[1-(2-methoxynaphthalen-1-yl)cyclobutyl]methanamine
CID 117355668
1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350102
1-(1-fluoroethyl)-2-(1-isocyanatocyclobutyl)-3-methoxybenzene
CID 117375957
3-fluoro-2-(1-isocyanatocyclopropyl)-1-methoxy-4-methylbenzene
CID 84787808
2-ethyl-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085813

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanatocyclopentyl)-2-methoxynaphthalene?
The IUPAC name of 1-(1-isocyanatocyclopentyl)-2-methoxynaphthalene (CID 117421791) is 1-(1-isocyanatocyclopentyl)-2-methoxynaphthalene.
What is the SMILES notation for 1-(1-isocyanatocyclopentyl)-2-methoxynaphthalene?
The canonical SMILES for 1-(1-isocyanatocyclopentyl)-2-methoxynaphthalene is COc1ccc2ccccc2c1C1(N=C=O)CCCC1.
What is the InChIKey of 1-(1-isocyanatocyclopentyl)-2-methoxynaphthalene?
The InChIKey is KTCUBLYCZMPMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-20-15-9-8-13-6-2-3-7-14(13)16(15)17(18-12-19)10-4-5-11-17/h2-3,6-9H,4-5,10-11H2,1H3.
What are the key properties of 1-(1-isocyanatocyclopentyl)-2-methoxynaphthalene?
1-(1-isocyanatocyclopentyl)-2-methoxynaphthalene has a molecular weight of 267.33 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatocyclopentyl)-2-methoxynaphthalene is sourced from PubChem (CID 117421791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).