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

C15H19NO2 — CID 82085813

IUPAC2-ethyl-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
SMILESCCc1cc(C2(N=C=O)CCCC2)ccc1OC
InChIInChI=1S/C15H19NO2/c1-3-12-10-13(6-7-14(12)18-2)15(16-11-17)8-4-5-9-15/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyHFLHHUYUDZLQIP-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.36
Rot. Bonds4

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

2-ethyl-4-(1-isocyanatocyclopentyl)-1-methoxybenzene (PubChem CID 82085813) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-ethyl-4-(1-isocyanatocyclopentyl)-1-methoxybenzene.

Molecular Properties

Compound Name2-ethyl-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
PubChem CID82085813
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name2-ethyl-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
SMILESCCc1cc(C2(N=C=O)CCCC2)ccc1OC
InChIInChI=1S/C15H19NO2/c1-3-12-10-13(6-7-14(12)18-2)15(16-11-17)8-4-5-9-15/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyHFLHHUYUDZLQIP-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

1-[5-(1-isocyanatocyclopentyl)-2-methoxyphenyl]-N,N-dimethylmethanamine
CID 117438708
4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene
CID 82085805
1-[[5-(1-isocyanatocyclobutyl)-2-methoxyphenyl]methyl]piperidine
CID 117484246
2-cyclobutyloxy-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117463743
4-ethyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085814
3-[4-(1-isocyanatocyclopentyl)-2-methoxyphenoxy]thietane
CID 117490743
2-cyclopentyloxy-4-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117463719
4-(1-isocyanatocyclobutyl)-2-methoxy-1-methylsulfonylbenzene
CID 117451494
1-ethyl-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene
CID 117370449
1-cyclopentyloxy-4-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 117435814
4-[1-(chloromethyl)cyclohexyl]-2-ethyl-1-methoxybenzene
CID 82092119
1-(3-ethyl-4-methoxyphenyl)cyclopropan-1-amine
CID 82281442

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(1-isocyanatocyclopentyl)-1-methoxybenzene?
The IUPAC name of 2-ethyl-4-(1-isocyanatocyclopentyl)-1-methoxybenzene (CID 82085813) is 2-ethyl-4-(1-isocyanatocyclopentyl)-1-methoxybenzene.
What is the SMILES notation for 2-ethyl-4-(1-isocyanatocyclopentyl)-1-methoxybenzene?
The canonical SMILES for 2-ethyl-4-(1-isocyanatocyclopentyl)-1-methoxybenzene is CCc1cc(C2(N=C=O)CCCC2)ccc1OC.
What is the InChIKey of 2-ethyl-4-(1-isocyanatocyclopentyl)-1-methoxybenzene?
The InChIKey is HFLHHUYUDZLQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-3-12-10-13(6-7-14(12)18-2)15(16-11-17)8-4-5-9-15/h6-7,10H,3-5,8-9H2,1-2H3.
What are the key properties of 2-ethyl-4-(1-isocyanatocyclopentyl)-1-methoxybenzene?
2-ethyl-4-(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 2-ethyl-4-(1-isocyanatocyclopentyl)-1-methoxybenzene is sourced from PubChem (CID 82085813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).