1-[3-(1-isocyanatocyclopentyl)phenyl]cyclopropan-1-ol

C15H17NO2 — CID 117112621

IUPAC1-[3-(1-isocyanatocyclopentyl)phenyl]cyclopropan-1-ol
SMILESO=C=NC1(c2cccc(C3(O)CC3)c2)CCCC1
InChIInChI=1S/C15H17NO2/c17-11-16-14(6-1-2-7-14)12-4-3-5-13(10-12)15(18)8-9-15/h3-5,10,18H,1-2,6-9H2
InChIKeyIRDXUTJMYYTUFO-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.77
Rot. Bonds3

About 1-[3-(1-isocyanatocyclopentyl)phenyl]cyclopropan-1-ol

1-[3-(1-isocyanatocyclopentyl)phenyl]cyclopropan-1-ol (PubChem CID 117112621) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 1-[3-(1-isocyanatocyclopentyl)phenyl]cyclopropan-1-ol.

Molecular Properties

Compound Name1-[3-(1-isocyanatocyclopentyl)phenyl]cyclopropan-1-ol
PubChem CID117112621
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name1-[3-(1-isocyanatocyclopentyl)phenyl]cyclopropan-1-ol
SMILESO=C=NC1(c2cccc(C3(O)CC3)c2)CCCC1
InChIInChI=1S/C15H17NO2/c17-11-16-14(6-1-2-7-14)12-4-3-5-13(10-12)15(18)8-9-15/h3-5,10,18H,1-2,6-9H2
InChIKeyIRDXUTJMYYTUFO-UHFFFAOYSA-N
XLogP2.77
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.77
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-(1-isocyanatocyclopentyl)-3-pentan-3-ylbenzene
CID 117397159
1-(1-isocyanatocyclobutyl)-3-phenylbenzene
CID 117376590
1-[3-(1-isocyanatocyclopentyl)phenyl]ethane-1,2-diol
CID 117370399
3-[3-(1-isocyanatocyclopentyl)phenyl]oxetane
CID 117360091
1-(1-isocyanatocyclobutyl)-3-methylsulfanylbenzene
CID 117312875
1-[3-(1-isocyanatocyclobutyl)phenyl]pyrrolidine
CID 117358095
5-(1-isocyanatocyclopentyl)-2,3-dihydro-1H-indene
CID 117327358
4-(1-isocyanatocyclopentyl)-2-methylphenol
CID 117309280
1-(2-fluoroethyl)-3-(1-isocyanatocyclobutyl)benzene
CID 117312330
[3-(1-isocyanatocyclobutyl)phenyl]cycloheptane
CID 117426969
3-[3-(1-isocyanatocyclopentyl)phenoxy]thietane
CID 117440685
1-(1-isocyanatocyclopentyl)-3-(2-methoxy-2-methylpropyl)benzene
CID 117112620

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-isocyanatocyclopentyl)phenyl]cyclopropan-1-ol?
The IUPAC name of 1-[3-(1-isocyanatocyclopentyl)phenyl]cyclopropan-1-ol (CID 117112621) is 1-[3-(1-isocyanatocyclopentyl)phenyl]cyclopropan-1-ol.
What is the SMILES notation for 1-[3-(1-isocyanatocyclopentyl)phenyl]cyclopropan-1-ol?
The canonical SMILES for 1-[3-(1-isocyanatocyclopentyl)phenyl]cyclopropan-1-ol is O=C=NC1(c2cccc(C3(O)CC3)c2)CCCC1.
What is the InChIKey of 1-[3-(1-isocyanatocyclopentyl)phenyl]cyclopropan-1-ol?
The InChIKey is IRDXUTJMYYTUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c17-11-16-14(6-1-2-7-14)12-4-3-5-13(10-12)15(18)8-9-15/h3-5,10,18H,1-2,6-9H2.
What are the key properties of 1-[3-(1-isocyanatocyclopentyl)phenyl]cyclopropan-1-ol?
1-[3-(1-isocyanatocyclopentyl)phenyl]cyclopropan-1-ol has a molecular weight of 243.31 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-isocyanatocyclopentyl)phenyl]cyclopropan-1-ol is sourced from PubChem (CID 117112621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).