3-isocyanato-3-phenylbutan-1-ol

C11H13NO2 — CID 88575972

IUPAC3-isocyanato-3-phenylbutan-1-ol
SMILESCC(CCO)(N=C=O)c1ccccc1
InChIInChI=1S/C11H13NO2/c1-11(7-8-13,12-9-14)10-5-3-2-4-6-10/h2-6,13H,7-8H2,1H3
InChIKeyYRNIRCAWWDFRQH-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.62
Rot. Bonds4

About 3-isocyanato-3-phenylbutan-1-ol

3-isocyanato-3-phenylbutan-1-ol (PubChem CID 88575972) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 3-isocyanato-3-phenylbutan-1-ol.

Molecular Properties

Compound Name3-isocyanato-3-phenylbutan-1-ol
PubChem CID88575972
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name3-isocyanato-3-phenylbutan-1-ol
SMILESCC(CCO)(N=C=O)c1ccccc1
InChIInChI=1S/C11H13NO2/c1-11(7-8-13,12-9-14)10-5-3-2-4-6-10/h2-6,13H,7-8H2,1H3
InChIKeyYRNIRCAWWDFRQH-UHFFFAOYSA-N
XLogP1.62
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.62
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-3-phenylbutan-1-ol?
The IUPAC name of 3-isocyanato-3-phenylbutan-1-ol (CID 88575972) is 3-isocyanato-3-phenylbutan-1-ol.
What is the SMILES notation for 3-isocyanato-3-phenylbutan-1-ol?
The canonical SMILES for 3-isocyanato-3-phenylbutan-1-ol is CC(CCO)(N=C=O)c1ccccc1.
What is the InChIKey of 3-isocyanato-3-phenylbutan-1-ol?
The InChIKey is YRNIRCAWWDFRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-11(7-8-13,12-9-14)10-5-3-2-4-6-10/h2-6,13H,7-8H2,1H3.
What are the key properties of 3-isocyanato-3-phenylbutan-1-ol?
3-isocyanato-3-phenylbutan-1-ol has a molecular weight of 191.23 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-3-phenylbutan-1-ol is sourced from PubChem (CID 88575972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).