4-ethyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene

C15H19NO2 — CID 82085814

IUPAC4-ethyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
SMILESCCc1ccc(OC)c(C2(N=C=O)CCCC2)c1
InChIInChI=1S/C15H19NO2/c1-3-12-6-7-14(18-2)13(10-12)15(16-11-17)8-4-5-9-15/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyDCVVSVBOLVTCFX-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.36
Rot. Bonds4

About 4-ethyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene

4-ethyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene (PubChem CID 82085814) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 4-ethyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene.

Molecular Properties

Compound Name4-ethyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
PubChem CID82085814
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name4-ethyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
SMILESCCc1ccc(OC)c(C2(N=C=O)CCCC2)c1
InChIInChI=1S/C15H19NO2/c1-3-12-6-7-14(18-2)13(10-12)15(16-11-17)8-4-5-9-15/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyDCVVSVBOLVTCFX-UHFFFAOYSA-N
XLogP3.36
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.36
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

4-(5-ethyl-2-methoxyphenyl)-4-isocyanatooxane
CID 82090489
4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117436315
4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117348075
4-ethyl-1-fluoro-2-(1-isocyanatocyclobutyl)benzene
CID 117312323
2-ethyl-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085813
4-cyclopentyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117459837
1-[3-(1-isocyanatocyclopentyl)-4-methoxyphenyl]pyrrolidine
CID 117462031
1-ethyl-4-(1-isocyanatocyclopentyl)-5-methoxy-2-methylsulfanylbenzene
CID 117470927
1-ethyl-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene
CID 117370449
4-tert-butyl-2-(1-isocyanatocyclopropyl)-1-methoxybenzene
CID 117365446
6-(1-isocyanatocyclopentyl)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene
CID 117485610
7-(1-isocyanatocyclopentyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
CID 117440090

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene?
The IUPAC name of 4-ethyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene (CID 82085814) is 4-ethyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene.
What is the SMILES notation for 4-ethyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene?
The canonical SMILES for 4-ethyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene is CCc1ccc(OC)c(C2(N=C=O)CCCC2)c1.
What is the InChIKey of 4-ethyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene?
The InChIKey is DCVVSVBOLVTCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-3-12-6-7-14(18-2)13(10-12)15(16-11-17)8-4-5-9-15/h6-7,10H,3-5,8-9H2,1-2H3.
What are the key properties of 4-ethyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene?
4-ethyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene has a molecular weight of 245.32 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene is sourced from PubChem (CID 82085814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).