4-(3-isocyanatophenyl)-2-methylbut-3-yn-2-ol

C12H11NO2 — CID 169352796

IUPAC4-(3-isocyanatophenyl)-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1cccc(N=C=O)c1
InChIInChI=1S/C12H11NO2/c1-12(2,15)7-6-10-4-3-5-11(8-10)13-9-14/h3-5,8,15H,1-2H3
InChIKeyACCDUJZTOYYHQH-UHFFFAOYSA-N
MW201.22 g/mol
LogP1.78
Rot. Bonds1

About 4-(3-isocyanatophenyl)-2-methylbut-3-yn-2-ol

4-(3-isocyanatophenyl)-2-methylbut-3-yn-2-ol (PubChem CID 169352796) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 4-(3-isocyanatophenyl)-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-(3-isocyanatophenyl)-2-methylbut-3-yn-2-ol
PubChem CID169352796
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name4-(3-isocyanatophenyl)-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1cccc(N=C=O)c1
InChIInChI=1S/C12H11NO2/c1-12(2,15)7-6-10-4-3-5-11(8-10)13-9-14/h3-5,8,15H,1-2H3
InChIKeyACCDUJZTOYYHQH-UHFFFAOYSA-N
XLogP1.78
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-isocyanatobenzonitrile
CID 2733315
1-tert-butyl-3-isocyanatobenzene
CID 22311124
2-methyl-4-(3-methylsulfanylphenyl)but-3-yn-2-ol
CID 14637728
1,3-bis[2-(3-isocyanatophenyl)propan-2-yl]benzene
CID 87488596
1-isocyanato-3-methylbenzene;hydrate
CID 174282646
1,1,1,3,3,3-hexafluoro-2-(3-isocyanatophenyl)propan-2-ol
CID 169355812
(3-isocyanatophenyl)-phenyldiazene
CID 44721094
(3-isocyanatophenyl)-trimethylsilane
CID 88673321
1-(3-isocyanatophenyl)-2,5-dimethylpyrrole
CID 169355840
(3,5-diaminophenyl) [3-(3-hydroxy-3-methylbut-1-ynyl)phenyl] carbonate
CID 59572167
3-(3-hydroxy-3-methylbut-1-ynyl)-N-(1,1,1-trifluoropropan-2-yl)benzamide
CID 131921968
methyl 3-isocyanatobenzoate
CID 2733366

Frequently Asked Questions

What is the IUPAC name of 4-(3-isocyanatophenyl)-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-(3-isocyanatophenyl)-2-methylbut-3-yn-2-ol (CID 169352796) is 4-(3-isocyanatophenyl)-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-(3-isocyanatophenyl)-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-(3-isocyanatophenyl)-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1cccc(N=C=O)c1.
What is the InChIKey of 4-(3-isocyanatophenyl)-2-methylbut-3-yn-2-ol?
The InChIKey is ACCDUJZTOYYHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-12(2,15)7-6-10-4-3-5-11(8-10)13-9-14/h3-5,8,15H,1-2H3.
What are the key properties of 4-(3-isocyanatophenyl)-2-methylbut-3-yn-2-ol?
4-(3-isocyanatophenyl)-2-methylbut-3-yn-2-ol has a molecular weight of 201.22 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-isocyanatophenyl)-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 169352796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).