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

C13H15NO2 — CID 117112487

IUPAC1-[3-(1-isocyanatocyclopropyl)phenyl]propan-2-ol
SMILESCC(O)Cc1cccc(C2(N=C=O)CC2)c1
InChIInChI=1S/C13H15NO2/c1-10(16)7-11-3-2-4-12(8-11)13(5-6-13)14-9-15/h2-4,8,10,16H,5-7H2,1H3
InChIKeyOKXCBBGJEMRXTC-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.93
Rot. Bonds4

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

1-[3-(1-isocyanatocyclopropyl)phenyl]propan-2-ol (PubChem CID 117112487) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-[3-(1-isocyanatocyclopropyl)phenyl]propan-2-ol.

Molecular Properties

Compound Name1-[3-(1-isocyanatocyclopropyl)phenyl]propan-2-ol
PubChem CID117112487
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name1-[3-(1-isocyanatocyclopropyl)phenyl]propan-2-ol
SMILESCC(O)Cc1cccc(C2(N=C=O)CC2)c1
InChIInChI=1S/C13H15NO2/c1-10(16)7-11-3-2-4-12(8-11)13(5-6-13)14-9-15/h2-4,8,10,16H,5-7H2,1H3
InChIKeyOKXCBBGJEMRXTC-UHFFFAOYSA-N
XLogP1.93
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.93
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-(2,2-difluoroethyl)-3-(1-isocyanatocyclopropyl)benzene
CID 117319194
1-(1-isocyanatocyclobutyl)-3-(2-methoxypropyl)benzene
CID 117113006
1-(2,2-difluoropropyl)-3-(1-isocyanatocyclopropyl)benzene
CID 117346277
1-(2-fluoroethyl)-3-(1-isocyanatocyclobutyl)benzene
CID 117312330
2-[3-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol
CID 117112521
1-ethoxy-3-(1-isocyanatocyclopropyl)benzene
CID 105455219
1-[3-(1-isocyanatocyclopentyl)phenyl]ethane-1,2-diol
CID 117370399
1-(1-isocyanatocyclopentyl)-3-(2-methoxy-2-methylpropyl)benzene
CID 117112620
1-(1-isocyanatocyclopentyl)-3-pentan-3-ylbenzene
CID 117397159
4-[4-(1-isocyanatocyclopentyl)phenyl]butan-2-ol
CID 117112635
1-[3-[(1-methoxycyclopropyl)methyl]phenyl]propan-2-ol
CID 117114461
1-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)benzene
CID 83412563

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-isocyanatocyclopropyl)phenyl]propan-2-ol?
The IUPAC name of 1-[3-(1-isocyanatocyclopropyl)phenyl]propan-2-ol (CID 117112487) is 1-[3-(1-isocyanatocyclopropyl)phenyl]propan-2-ol.
What is the SMILES notation for 1-[3-(1-isocyanatocyclopropyl)phenyl]propan-2-ol?
The canonical SMILES for 1-[3-(1-isocyanatocyclopropyl)phenyl]propan-2-ol is CC(O)Cc1cccc(C2(N=C=O)CC2)c1.
What is the InChIKey of 1-[3-(1-isocyanatocyclopropyl)phenyl]propan-2-ol?
The InChIKey is OKXCBBGJEMRXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-10(16)7-11-3-2-4-12(8-11)13(5-6-13)14-9-15/h2-4,8,10,16H,5-7H2,1H3.
What are the key properties of 1-[3-(1-isocyanatocyclopropyl)phenyl]propan-2-ol?
1-[3-(1-isocyanatocyclopropyl)phenyl]propan-2-ol has a molecular weight of 217.27 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-isocyanatocyclopropyl)phenyl]propan-2-ol is sourced from PubChem (CID 117112487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).