2-[3-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol

C14H17NO2 — CID 117112521

IUPAC2-[3-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol
SMILESCC(C)(CO)c1cccc(C2(N=C=O)CC2)c1
InChIInChI=1S/C14H17NO2/c1-13(2,9-16)11-4-3-5-12(8-11)14(6-7-14)15-10-17/h3-5,8,16H,6-7,9H2,1-2H3
InChIKeyTVGPWFDMDSBNKY-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.28
Rot. Bonds4

About 2-[3-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol

2-[3-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol (PubChem CID 117112521) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 2-[3-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[3-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol
PubChem CID117112521
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name2-[3-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol
SMILESCC(C)(CO)c1cccc(C2(N=C=O)CC2)c1
InChIInChI=1S/C14H17NO2/c1-13(2,9-16)11-4-3-5-12(8-11)14(6-7-14)15-10-17/h3-5,8,16H,6-7,9H2,1-2H3
InChIKeyTVGPWFDMDSBNKY-UHFFFAOYSA-N
XLogP2.28
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.28
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

2-[4-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol
CID 117112519
1-(1-isocyanatocyclopropyl)-3-(2-methoxypropan-2-yl)benzene
CID 117112470
1-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)benzene
CID 83412563
1-(1-isocyanatocyclobutyl)-3-(2-methoxypropan-2-yl)benzene
CID 117112987
1-(2,2-difluoropropyl)-3-(1-isocyanatocyclopropyl)benzene
CID 117346277
2-[3-(1-aminocyclopentyl)phenyl]-2-methylpropan-1-ol
CID 117112780
1-[3-(1-isocyanatocyclopropyl)phenyl]propan-2-ol
CID 117112487
1-ethoxy-3-(1-isocyanatocyclopropyl)benzene
CID 105455219
2-[3-[1-(aminomethyl)cyclohexyl]phenyl]-2-methylpropan-1-ol
CID 117113422
1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-(trifluoromethyl)benzene
CID 115051204
1-(3-fluoro-1-isocyanato-3-methylcyclobutyl)-3-(trifluoromethyl)benzene
CID 115050747
1-[3-(1-isocyanatocyclopentyl)phenyl]cyclopropan-1-ol
CID 117112621

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol?
The IUPAC name of 2-[3-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol (CID 117112521) is 2-[3-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[3-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol?
The canonical SMILES for 2-[3-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol is CC(C)(CO)c1cccc(C2(N=C=O)CC2)c1.
What is the InChIKey of 2-[3-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol?
The InChIKey is TVGPWFDMDSBNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-13(2,9-16)11-4-3-5-12(8-11)14(6-7-14)15-10-17/h3-5,8,16H,6-7,9H2,1-2H3.
What are the key properties of 2-[3-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol?
2-[3-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol has a molecular weight of 231.29 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol is sourced from PubChem (CID 117112521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).