4-chloro-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol

C14H16ClNO2 — CID 117418617

IUPAC4-chloro-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol
SMILESCc1cc(Cl)c(C)c(C2(N=C=O)CCCC2)c1O
InChIInChI=1S/C14H16ClNO2/c1-9-7-11(15)10(2)12(13(9)18)14(16-8-17)5-3-4-6-14/h7,18H,3-6H2,1-2H3
InChIKeySYIZEUFZSXCEDE-UHFFFAOYSA-N
MW265.74 g/mol
LogP3.77
Rot. Bonds2

About 4-chloro-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol

4-chloro-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol (PubChem CID 117418617) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is 4-chloro-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol.

Molecular Properties

Compound Name4-chloro-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol
PubChem CID117418617
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC Name4-chloro-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol
SMILESCc1cc(Cl)c(C)c(C2(N=C=O)CCCC2)c1O
InChIInChI=1S/C14H16ClNO2/c1-9-7-11(15)10(2)12(13(9)18)14(16-8-17)5-3-4-6-14/h7,18H,3-6H2,1-2H3
InChIKeySYIZEUFZSXCEDE-UHFFFAOYSA-N
XLogP3.77
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.77
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

6-chloro-2-(1-isocyanatocyclobutyl)-3-methylphenol
CID 117348059
1-chloro-2-(1-isocyanatocyclopentyl)-4-methoxy-3,5-dimethylbenzene
CID 117448869
5-bromo-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol
CID 117494889
1-chloro-5-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117456022
5-chloro-4-fluoro-3-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117431836
4-chloro-6-(1-isocyanatocyclobutyl)-2-methoxy-3-methylphenol
CID 117422804
6-fluoro-2-(1-isocyanatocyclopentyl)-3-methylphenol
CID 117341959
7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117476390
5-chloro-4-fluoro-3-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117397373
2-chloro-4-(1-isocyanatocyclopropyl)-1,3,5-trimethylbenzene
CID 84797839
2-(1-isocyanatocyclobutyl)-3-methoxy-6-methylphenol
CID 117337958
8-chloro-7-(1-isocyanatocyclopentyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 117492672

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol?
The IUPAC name of 4-chloro-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol (CID 117418617) is 4-chloro-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol.
What is the SMILES notation for 4-chloro-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol?
The canonical SMILES for 4-chloro-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol is Cc1cc(Cl)c(C)c(C2(N=C=O)CCCC2)c1O.
What is the InChIKey of 4-chloro-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol?
The InChIKey is SYIZEUFZSXCEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2/c1-9-7-11(15)10(2)12(13(9)18)14(16-8-17)5-3-4-6-14/h7,18H,3-6H2,1-2H3.
What are the key properties of 4-chloro-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol?
4-chloro-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol has a molecular weight of 265.74 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol is sourced from PubChem (CID 117418617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).