2-(1-isocyanatocyclopentyl)-3-methoxy-1,4-di(propan-2-yl)benzene

C19H27NO2 — CID 117485718

IUPAC2-(1-isocyanatocyclopentyl)-3-methoxy-1,4-di(propan-2-yl)benzene
SMILESCOc1c(C(C)C)ccc(C(C)C)c1C1(N=C=O)CCCC1
InChIInChI=1S/C19H27NO2/c1-13(2)15-8-9-16(14(3)4)18(22-5)17(15)19(20-12-21)10-6-7-11-19/h8-9,13-14H,6-7,10-11H2,1-5H3
InChIKeyJWYQTWLTVXQORD-UHFFFAOYSA-N
MW301.43 g/mol
LogP5.05
Rot. Bonds5

About 2-(1-isocyanatocyclopentyl)-3-methoxy-1,4-di(propan-2-yl)benzene

2-(1-isocyanatocyclopentyl)-3-methoxy-1,4-di(propan-2-yl)benzene (PubChem CID 117485718) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 2-(1-isocyanatocyclopentyl)-3-methoxy-1,4-di(propan-2-yl)benzene.

Molecular Properties

Compound Name2-(1-isocyanatocyclopentyl)-3-methoxy-1,4-di(propan-2-yl)benzene
PubChem CID117485718
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name2-(1-isocyanatocyclopentyl)-3-methoxy-1,4-di(propan-2-yl)benzene
SMILESCOc1c(C(C)C)ccc(C(C)C)c1C1(N=C=O)CCCC1
InChIInChI=1S/C19H27NO2/c1-13(2)15-8-9-16(14(3)4)18(22-5)17(15)19(20-12-21)10-6-7-11-19/h8-9,13-14H,6-7,10-11H2,1-5H3
InChIKeyJWYQTWLTVXQORD-UHFFFAOYSA-N
XLogP5.05
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.43
LogP ≤ 55.05
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-(1-isocyanatocyclobutyl)-6-methoxy-3-propan-2-ylphenol
CID 117407496
2-chloro-4-(1-isocyanatocyclopentyl)-1-propan-2-ylbenzene
CID 117414213
1-(1-fluoroethyl)-2-(1-isocyanatocyclobutyl)-3-methoxybenzene
CID 117375957
1-(1-isocyanatocyclopentyl)-2,3-dimethoxy-4-methylbenzene
CID 117407453
2-chloro-3-(1-isocyanatocyclopentyl)-1,4-dimethoxybenzene
CID 117452301
1-fluoro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxy-5-methylbenzene
CID 117447718
1-bromo-5-(1-isocyanatocyclopentyl)-2-methoxy-3,4,6-trimethylbenzene
CID 117112671
1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene
CID 117452314
1-chloro-2-(1-isocyanatocyclopentyl)-4-methoxy-3,5-dimethylbenzene
CID 117448869
1-(1-isocyanatocyclopentyl)-2-methoxynaphthalene
CID 117421791
1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene
CID 82081591
1-(difluoromethyl)-2-(1-isocyanatocyclopentyl)-4-methoxybenzene
CID 117421277

Frequently Asked Questions

What is the IUPAC name of 2-(1-isocyanatocyclopentyl)-3-methoxy-1,4-di(propan-2-yl)benzene?
The IUPAC name of 2-(1-isocyanatocyclopentyl)-3-methoxy-1,4-di(propan-2-yl)benzene (CID 117485718) is 2-(1-isocyanatocyclopentyl)-3-methoxy-1,4-di(propan-2-yl)benzene.
What is the SMILES notation for 2-(1-isocyanatocyclopentyl)-3-methoxy-1,4-di(propan-2-yl)benzene?
The canonical SMILES for 2-(1-isocyanatocyclopentyl)-3-methoxy-1,4-di(propan-2-yl)benzene is COc1c(C(C)C)ccc(C(C)C)c1C1(N=C=O)CCCC1.
What is the InChIKey of 2-(1-isocyanatocyclopentyl)-3-methoxy-1,4-di(propan-2-yl)benzene?
The InChIKey is JWYQTWLTVXQORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c1-13(2)15-8-9-16(14(3)4)18(22-5)17(15)19(20-12-21)10-6-7-11-19/h8-9,13-14H,6-7,10-11H2,1-5H3.
What are the key properties of 2-(1-isocyanatocyclopentyl)-3-methoxy-1,4-di(propan-2-yl)benzene?
2-(1-isocyanatocyclopentyl)-3-methoxy-1,4-di(propan-2-yl)benzene has a molecular weight of 301.43 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-isocyanatocyclopentyl)-3-methoxy-1,4-di(propan-2-yl)benzene is sourced from PubChem (CID 117485718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).