4-(1-isocyanatocyclopropyl)-2-methoxy-3,6-dimethylphenol

C13H15NO3 — CID 117337891

IUPAC4-(1-isocyanatocyclopropyl)-2-methoxy-3,6-dimethylphenol
SMILESCOc1c(C)c(C2(N=C=O)CC2)cc(C)c1O
InChIInChI=1S/C13H15NO3/c1-8-6-10(13(4-5-13)14-7-15)9(2)12(17-3)11(8)16/h6,16H,4-5H2,1-3H3
InChIKeyQIYIHSGNHUPFIJ-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.34
Rot. Bonds3

About 4-(1-isocyanatocyclopropyl)-2-methoxy-3,6-dimethylphenol

4-(1-isocyanatocyclopropyl)-2-methoxy-3,6-dimethylphenol (PubChem CID 117337891) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-(1-isocyanatocyclopropyl)-2-methoxy-3,6-dimethylphenol.

Molecular Properties

Compound Name4-(1-isocyanatocyclopropyl)-2-methoxy-3,6-dimethylphenol
PubChem CID117337891
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name4-(1-isocyanatocyclopropyl)-2-methoxy-3,6-dimethylphenol
SMILESCOc1c(C)c(C2(N=C=O)CC2)cc(C)c1O
InChIInChI=1S/C13H15NO3/c1-8-6-10(13(4-5-13)14-7-15)9(2)12(17-3)11(8)16/h6,16H,4-5H2,1-3H3
InChIKeyQIYIHSGNHUPFIJ-UHFFFAOYSA-N
XLogP2.34
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethoxy-4-methylbenzene
CID 117380659
4-chloro-6-(1-isocyanatocyclobutyl)-2-methoxy-3-methylphenol
CID 117422804
1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene
CID 117412624
1-chloro-5-(1-isocyanatocyclobutyl)-2,3-dimethoxy-4-methylbenzene
CID 117452286
1-bromo-5-(1-isocyanatocyclopropyl)-2,4-dimethoxy-3-methylbenzene
CID 117496755
4-(1-isocyanatocyclopropyl)-1,2-dimethoxy-3,5-dimethylbenzene
CID 117370441
2-(1-isocyanatocyclobutyl)-4,5-dimethylphenol
CID 117309379
1-(1-isocyanatocyclopropyl)-4,5-dimethyl-2-methylsulfonylbenzene
CID 117417500
1-fluoro-4-(1-isocyanatocyclopropyl)-3-methoxy-2-methylbenzene
CID 117315366
1-fluoro-2-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene
CID 84787812
1-fluoro-5-(1-isocyanatocyclopropyl)-2-methoxy-4-methylbenzene
CID 84787809
3-bromo-2-(1-isocyanatocyclopropyl)-5,6-dimethoxyphenol
CID 117499069

Frequently Asked Questions

What is the IUPAC name of 4-(1-isocyanatocyclopropyl)-2-methoxy-3,6-dimethylphenol?
The IUPAC name of 4-(1-isocyanatocyclopropyl)-2-methoxy-3,6-dimethylphenol (CID 117337891) is 4-(1-isocyanatocyclopropyl)-2-methoxy-3,6-dimethylphenol.
What is the SMILES notation for 4-(1-isocyanatocyclopropyl)-2-methoxy-3,6-dimethylphenol?
The canonical SMILES for 4-(1-isocyanatocyclopropyl)-2-methoxy-3,6-dimethylphenol is COc1c(C)c(C2(N=C=O)CC2)cc(C)c1O.
What is the InChIKey of 4-(1-isocyanatocyclopropyl)-2-methoxy-3,6-dimethylphenol?
The InChIKey is QIYIHSGNHUPFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-8-6-10(13(4-5-13)14-7-15)9(2)12(17-3)11(8)16/h6,16H,4-5H2,1-3H3.
What are the key properties of 4-(1-isocyanatocyclopropyl)-2-methoxy-3,6-dimethylphenol?
4-(1-isocyanatocyclopropyl)-2-methoxy-3,6-dimethylphenol has a molecular weight of 233.27 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-isocyanatocyclopropyl)-2-methoxy-3,6-dimethylphenol is sourced from PubChem (CID 117337891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).