1-[2-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-2-ol

C14H17NO2 — CID 117112481

IUPAC1-[2-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cc1ccccc1C1(N=C=O)CC1
InChIInChI=1S/C14H17NO2/c1-13(2,17)9-11-5-3-4-6-12(11)14(7-8-14)15-10-16/h3-6,17H,7-9H2,1-2H3
InChIKeyNOCAUNSYPOXAFW-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.32
Rot. Bonds4

About 1-[2-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-2-ol

1-[2-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-2-ol (PubChem CID 117112481) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-[2-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[2-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-2-ol
PubChem CID117112481
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name1-[2-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cc1ccccc1C1(N=C=O)CC1
InChIInChI=1S/C14H17NO2/c1-13(2,17)9-11-5-3-4-6-12(11)14(7-8-14)15-10-16/h3-6,17H,7-9H2,1-2H3
InChIKeyNOCAUNSYPOXAFW-UHFFFAOYSA-N
XLogP2.32
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.32
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 1-[2-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-2-ol?
The IUPAC name of 1-[2-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-2-ol (CID 117112481) is 1-[2-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[2-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[2-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-2-ol is CC(C)(O)Cc1ccccc1C1(N=C=O)CC1.
What is the InChIKey of 1-[2-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-2-ol?
The InChIKey is NOCAUNSYPOXAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-13(2,17)9-11-5-3-4-6-12(11)14(7-8-14)15-10-16/h3-6,17H,7-9H2,1-2H3.
What are the key properties of 1-[2-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-2-ol?
1-[2-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-2-ol has a molecular weight of 231.30 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-2-ol is sourced from PubChem (CID 117112481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).