2-chloro-4-ethyl-6-(1-isocyanatocyclopentyl)phenol

C14H16ClNO2 — CID 117418605

IUPAC2-chloro-4-ethyl-6-(1-isocyanatocyclopentyl)phenol
SMILESCCc1cc(Cl)c(O)c(C2(N=C=O)CCCC2)c1
InChIInChI=1S/C14H16ClNO2/c1-2-10-7-11(13(18)12(15)8-10)14(16-9-17)5-3-4-6-14/h7-8,18H,2-6H2,1H3
InChIKeyFIJJHXLNNCIANX-UHFFFAOYSA-N
MW265.74 g/mol
LogP3.71
Rot. Bonds3

About 2-chloro-4-ethyl-6-(1-isocyanatocyclopentyl)phenol

2-chloro-4-ethyl-6-(1-isocyanatocyclopentyl)phenol (PubChem CID 117418605) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is 2-chloro-4-ethyl-6-(1-isocyanatocyclopentyl)phenol.

Molecular Properties

Compound Name2-chloro-4-ethyl-6-(1-isocyanatocyclopentyl)phenol
PubChem CID117418605
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC Name2-chloro-4-ethyl-6-(1-isocyanatocyclopentyl)phenol
SMILESCCc1cc(Cl)c(O)c(C2(N=C=O)CCCC2)c1
InChIInChI=1S/C14H16ClNO2/c1-2-10-7-11(13(18)12(15)8-10)14(16-9-17)5-3-4-6-14/h7-8,18H,2-6H2,1H3
InChIKeyFIJJHXLNNCIANX-UHFFFAOYSA-N
XLogP3.71
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-ethyl-5-(1-isocyanatocyclopentyl)benzene
CID 117378046
4-ethyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085814
4-ethyl-1-fluoro-2-(1-isocyanatocyclobutyl)benzene
CID 117312323
4-chloro-6-(1-isocyanatocyclobutyl)-2-methoxy-3-methylphenol
CID 117422804
5-tert-butyl-3-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117440456
7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117476390
4-chloro-2-fluoro-6-(1-isocyanatocyclobutyl)-3-methoxyphenol
CID 117431843
4-chloro-3-(1-isocyanatocyclobutyl)phenol
CID 117321026
4-chloro-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol
CID 117418617
4-[2-(dimethylamino)ethyl]-2-(1-isocyanatocyclopentyl)phenol
CID 117438700
1,4-dichloro-2-fluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117437469
2-tert-butyl-6-(1-isocyanatocyclobutyl)-4-methylphenol
CID 117402312

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-ethyl-6-(1-isocyanatocyclopentyl)phenol?
The IUPAC name of 2-chloro-4-ethyl-6-(1-isocyanatocyclopentyl)phenol (CID 117418605) is 2-chloro-4-ethyl-6-(1-isocyanatocyclopentyl)phenol.
What is the SMILES notation for 2-chloro-4-ethyl-6-(1-isocyanatocyclopentyl)phenol?
The canonical SMILES for 2-chloro-4-ethyl-6-(1-isocyanatocyclopentyl)phenol is CCc1cc(Cl)c(O)c(C2(N=C=O)CCCC2)c1.
What is the InChIKey of 2-chloro-4-ethyl-6-(1-isocyanatocyclopentyl)phenol?
The InChIKey is FIJJHXLNNCIANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2/c1-2-10-7-11(13(18)12(15)8-10)14(16-9-17)5-3-4-6-14/h7-8,18H,2-6H2,1H3.
What are the key properties of 2-chloro-4-ethyl-6-(1-isocyanatocyclopentyl)phenol?
2-chloro-4-ethyl-6-(1-isocyanatocyclopentyl)phenol has a molecular weight of 265.74 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-ethyl-6-(1-isocyanatocyclopentyl)phenol is sourced from PubChem (CID 117418605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).