[1-[2-(1-isocyanatocyclopropyl)phenyl]cyclopropyl]methanol

C14H15NO2 — CID 117112525

IUPAC[1-[2-(1-isocyanatocyclopropyl)phenyl]cyclopropyl]methanol
SMILESO=C=NC1(c2ccccc2C2(CO)CC2)CC1
InChIInChI=1S/C14H15NO2/c16-9-13(5-6-13)11-3-1-2-4-12(11)14(7-8-14)15-10-17/h1-4,16H,5-9H2
InChIKeyVBPLKUXDYXEFTF-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.04
Rot. Bonds4

About [1-[2-(1-isocyanatocyclopropyl)phenyl]cyclopropyl]methanol

[1-[2-(1-isocyanatocyclopropyl)phenyl]cyclopropyl]methanol (PubChem CID 117112525) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is [1-[2-(1-isocyanatocyclopropyl)phenyl]cyclopropyl]methanol.

Molecular Properties

Compound Name[1-[2-(1-isocyanatocyclopropyl)phenyl]cyclopropyl]methanol
PubChem CID117112525
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name[1-[2-(1-isocyanatocyclopropyl)phenyl]cyclopropyl]methanol
SMILESO=C=NC1(c2ccccc2C2(CO)CC2)CC1
InChIInChI=1S/C14H15NO2/c16-9-13(5-6-13)11-3-1-2-4-12(11)14(7-8-14)15-10-17/h1-4,16H,5-9H2
InChIKeyVBPLKUXDYXEFTF-UHFFFAOYSA-N
XLogP2.04
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.04
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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Related Compounds

1-fluoro-2-(1-isocyanatocyclopropyl)benzene
CID 82074923
[1-[4-(1-isocyanatocyclobutyl)phenyl]cyclopropyl]methanol
CID 117113047
1-[2-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-2-ol
CID 117112481
1-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene
CID 117290193
1-[4-(1-isocyanatocyclopropyl)phenyl]ethane-1,2-diol
CID 117311993
2-(1-isocyanatocyclobutyl)benzonitrile
CID 117287817
2-(1-isocyanatocyclobutyl)-6-phenylmethoxyphenol
CID 117476020
4-[2-(1-isocyanatocyclopropyl)phenyl]oxane
CID 117360119
1-[2-(1-isocyanatocyclopropyl)phenyl]pyrazole
CID 117323178
3-(1-isocyanatocyclopropyl)-1-benzofuran
CID 84775191
2-[2-[1-(hydroxymethyl)cyclopropyl]phenyl]acetonitrile
CID 115110953
2-chloro-6-(1-isocyanatocyclopropyl)-3-methylphenol
CID 117321023

Frequently Asked Questions

What is the IUPAC name of [1-[2-(1-isocyanatocyclopropyl)phenyl]cyclopropyl]methanol?
The IUPAC name of [1-[2-(1-isocyanatocyclopropyl)phenyl]cyclopropyl]methanol (CID 117112525) is [1-[2-(1-isocyanatocyclopropyl)phenyl]cyclopropyl]methanol.
What is the SMILES notation for [1-[2-(1-isocyanatocyclopropyl)phenyl]cyclopropyl]methanol?
The canonical SMILES for [1-[2-(1-isocyanatocyclopropyl)phenyl]cyclopropyl]methanol is O=C=NC1(c2ccccc2C2(CO)CC2)CC1.
What is the InChIKey of [1-[2-(1-isocyanatocyclopropyl)phenyl]cyclopropyl]methanol?
The InChIKey is VBPLKUXDYXEFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c16-9-13(5-6-13)11-3-1-2-4-12(11)14(7-8-14)15-10-17/h1-4,16H,5-9H2.
What are the key properties of [1-[2-(1-isocyanatocyclopropyl)phenyl]cyclopropyl]methanol?
[1-[2-(1-isocyanatocyclopropyl)phenyl]cyclopropyl]methanol has a molecular weight of 229.28 g/mol, XLogP of 2.04, 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]cyclopropyl]methanol is sourced from PubChem (CID 117112525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).