4-chloro-6-(1-isocyanatocyclobutyl)-2-methoxy-3-methylphenol

C13H14ClNO3 — CID 117422804

IUPAC4-chloro-6-(1-isocyanatocyclobutyl)-2-methoxy-3-methylphenol
SMILESCOc1c(C)c(Cl)cc(C2(N=C=O)CCC2)c1O
InChIInChI=1S/C13H14ClNO3/c1-8-10(14)6-9(11(17)12(8)18-2)13(15-7-16)4-3-5-13/h6,17H,3-5H2,1-2H3
InChIKeyWEWBGPKFAIRANS-UHFFFAOYSA-N
MW267.71 g/mol
LogP3.08
Rot. Bonds3

About 4-chloro-6-(1-isocyanatocyclobutyl)-2-methoxy-3-methylphenol

4-chloro-6-(1-isocyanatocyclobutyl)-2-methoxy-3-methylphenol (PubChem CID 117422804) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 4-chloro-6-(1-isocyanatocyclobutyl)-2-methoxy-3-methylphenol.

Molecular Properties

Compound Name4-chloro-6-(1-isocyanatocyclobutyl)-2-methoxy-3-methylphenol
PubChem CID117422804
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name4-chloro-6-(1-isocyanatocyclobutyl)-2-methoxy-3-methylphenol
SMILESCOc1c(C)c(Cl)cc(C2(N=C=O)CCC2)c1O
InChIInChI=1S/C13H14ClNO3/c1-8-10(14)6-9(11(17)12(8)18-2)13(15-7-16)4-3-5-13/h6,17H,3-5H2,1-2H3
InChIKeyWEWBGPKFAIRANS-UHFFFAOYSA-N
XLogP3.08
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-chloro-2-fluoro-6-(1-isocyanatocyclobutyl)-3-methoxyphenol
CID 117431843
1-chloro-5-(1-isocyanatocyclobutyl)-2,3-dimethoxy-4-methylbenzene
CID 117452286
1-chloro-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-3-methylbenzene
CID 117456025
4-(1-isocyanatocyclopropyl)-2-methoxy-3,6-dimethylphenol
CID 117337891
5-bromo-1-(1-isocyanatocyclobutyl)-2-methoxy-3-methylbenzene
CID 117477025
1-chloro-5-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117456022
1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene
CID 117452314
1-chloro-2-(1-isocyanatocyclopentyl)-4-methoxy-3,5-dimethylbenzene
CID 117448869
4-chloro-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol
CID 117418617
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 117403183
1-chloro-5-(1-isocyanatocyclopentyl)-2-methoxy-3-methylbenzene
CID 117418620
5-chloro-1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylbenzene
CID 117418601

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(1-isocyanatocyclobutyl)-2-methoxy-3-methylphenol?
The IUPAC name of 4-chloro-6-(1-isocyanatocyclobutyl)-2-methoxy-3-methylphenol (CID 117422804) is 4-chloro-6-(1-isocyanatocyclobutyl)-2-methoxy-3-methylphenol.
What is the SMILES notation for 4-chloro-6-(1-isocyanatocyclobutyl)-2-methoxy-3-methylphenol?
The canonical SMILES for 4-chloro-6-(1-isocyanatocyclobutyl)-2-methoxy-3-methylphenol is COc1c(C)c(Cl)cc(C2(N=C=O)CCC2)c1O.
What is the InChIKey of 4-chloro-6-(1-isocyanatocyclobutyl)-2-methoxy-3-methylphenol?
The InChIKey is WEWBGPKFAIRANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-8-10(14)6-9(11(17)12(8)18-2)13(15-7-16)4-3-5-13/h6,17H,3-5H2,1-2H3.
What are the key properties of 4-chloro-6-(1-isocyanatocyclobutyl)-2-methoxy-3-methylphenol?
4-chloro-6-(1-isocyanatocyclobutyl)-2-methoxy-3-methylphenol has a molecular weight of 267.71 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(1-isocyanatocyclobutyl)-2-methoxy-3-methylphenol is sourced from PubChem (CID 117422804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).