[1-[4-(1-isocyanatocyclobutyl)phenyl]cyclopropyl]methanol

C15H17NO2 — CID 117113047

IUPAC[1-[4-(1-isocyanatocyclobutyl)phenyl]cyclopropyl]methanol
SMILESO=C=NC1(c2ccc(C3(CO)CC3)cc2)CCC1
InChIInChI=1S/C15H17NO2/c17-10-14(8-9-14)12-2-4-13(5-3-12)15(16-11-18)6-1-7-15/h2-5,17H,1,6-10H2
InChIKeyNZUJTTZVBXUJCB-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.43
Rot. Bonds4

About [1-[4-(1-isocyanatocyclobutyl)phenyl]cyclopropyl]methanol

[1-[4-(1-isocyanatocyclobutyl)phenyl]cyclopropyl]methanol (PubChem CID 117113047) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is [1-[4-(1-isocyanatocyclobutyl)phenyl]cyclopropyl]methanol.

Molecular Properties

Compound Name[1-[4-(1-isocyanatocyclobutyl)phenyl]cyclopropyl]methanol
PubChem CID117113047
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name[1-[4-(1-isocyanatocyclobutyl)phenyl]cyclopropyl]methanol
SMILESO=C=NC1(c2ccc(C3(CO)CC3)cc2)CCC1
InChIInChI=1S/C15H17NO2/c17-10-14(8-9-14)12-2-4-13(5-3-12)15(16-11-18)6-1-7-15/h2-5,17H,1,6-10H2
InChIKeyNZUJTTZVBXUJCB-UHFFFAOYSA-N
XLogP2.43
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.43
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-[4-(1-isocyanatocyclopropyl)phenyl]ethane-1,2-diol
CID 117311993
4-[4-(1-isocyanatocyclobutyl)phenyl]-1-azabicyclo[2.2.2]octane
CID 117453958
1-fluoro-4-(1-isocyanatocyclopentyl)benzene
CID 82077056
[1-[2-(1-isocyanatocyclopropyl)phenyl]cyclopropyl]methanol
CID 117112525
1-bromo-4-(1-isocyanatocyclohexyl)benzene
CID 82093849
4-[4-(1-isocyanatocyclopentyl)phenyl]butan-2-ol
CID 117112635
1-[3-(1-isocyanatocyclopentyl)phenyl]ethane-1,2-diol
CID 117370399
1-cyclohexyl-4-(1-isocyanatocyclobutyl)benzene
CID 117391758
1-(1-isocyanatocyclobutyl)-4-(1-methylsulfonylcyclopropyl)benzene
CID 117113050
1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene
CID 82081591
1-(2,2-dimethylpropyl)-4-(1-isocyanatocyclopentyl)benzene
CID 117397155
2-[4-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol
CID 117112519

Frequently Asked Questions

What is the IUPAC name of [1-[4-(1-isocyanatocyclobutyl)phenyl]cyclopropyl]methanol?
The IUPAC name of [1-[4-(1-isocyanatocyclobutyl)phenyl]cyclopropyl]methanol (CID 117113047) is [1-[4-(1-isocyanatocyclobutyl)phenyl]cyclopropyl]methanol.
What is the SMILES notation for [1-[4-(1-isocyanatocyclobutyl)phenyl]cyclopropyl]methanol?
The canonical SMILES for [1-[4-(1-isocyanatocyclobutyl)phenyl]cyclopropyl]methanol is O=C=NC1(c2ccc(C3(CO)CC3)cc2)CCC1.
What is the InChIKey of [1-[4-(1-isocyanatocyclobutyl)phenyl]cyclopropyl]methanol?
The InChIKey is NZUJTTZVBXUJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c17-10-14(8-9-14)12-2-4-13(5-3-12)15(16-11-18)6-1-7-15/h2-5,17H,1,6-10H2.
What are the key properties of [1-[4-(1-isocyanatocyclobutyl)phenyl]cyclopropyl]methanol?
[1-[4-(1-isocyanatocyclobutyl)phenyl]cyclopropyl]methanol has a molecular weight of 243.31 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(1-isocyanatocyclobutyl)phenyl]cyclopropyl]methanol is sourced from PubChem (CID 117113047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).