4-[4-(isocyanatomethyl)phenyl]butan-2-ol

C12H15NO2 — CID 117114720

IUPAC4-[4-(isocyanatomethyl)phenyl]butan-2-ol
SMILESCC(O)CCc1ccc(CN=C=O)cc1
InChIInChI=1S/C12H15NO2/c1-10(15)2-3-11-4-6-12(7-5-11)8-13-9-14/h4-7,10,15H,2-3,8H2,1H3
InChIKeyJLHUDTNVPNGPCI-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.84
Rot. Bonds5

About 4-[4-(isocyanatomethyl)phenyl]butan-2-ol

4-[4-(isocyanatomethyl)phenyl]butan-2-ol (PubChem CID 117114720) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 4-[4-(isocyanatomethyl)phenyl]butan-2-ol.

Molecular Properties

Compound Name4-[4-(isocyanatomethyl)phenyl]butan-2-ol
PubChem CID117114720
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name4-[4-(isocyanatomethyl)phenyl]butan-2-ol
SMILESCC(O)CCc1ccc(CN=C=O)cc1
InChIInChI=1S/C12H15NO2/c1-10(15)2-3-11-4-6-12(7-5-11)8-13-9-14/h4-7,10,15H,2-3,8H2,1H3
InChIKeyJLHUDTNVPNGPCI-UHFFFAOYSA-N
XLogP1.84
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.84
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 4-[4-(isocyanatomethyl)phenyl]butan-2-ol?
The IUPAC name of 4-[4-(isocyanatomethyl)phenyl]butan-2-ol (CID 117114720) is 4-[4-(isocyanatomethyl)phenyl]butan-2-ol.
What is the SMILES notation for 4-[4-(isocyanatomethyl)phenyl]butan-2-ol?
The canonical SMILES for 4-[4-(isocyanatomethyl)phenyl]butan-2-ol is CC(O)CCc1ccc(CN=C=O)cc1.
What is the InChIKey of 4-[4-(isocyanatomethyl)phenyl]butan-2-ol?
The InChIKey is JLHUDTNVPNGPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-10(15)2-3-11-4-6-12(7-5-11)8-13-9-14/h4-7,10,15H,2-3,8H2,1H3.
What are the key properties of 4-[4-(isocyanatomethyl)phenyl]butan-2-ol?
4-[4-(isocyanatomethyl)phenyl]butan-2-ol has a molecular weight of 205.26 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(isocyanatomethyl)phenyl]butan-2-ol is sourced from PubChem (CID 117114720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).