4-[4-(1-isocyanatocyclopentyl)phenyl]butan-2-ol

C16H21NO2 — CID 117112635

IUPAC4-[4-(1-isocyanatocyclopentyl)phenyl]butan-2-ol
SMILESCC(O)CCc1ccc(C2(N=C=O)CCCC2)cc1
InChIInChI=1S/C16H21NO2/c1-13(19)4-5-14-6-8-15(9-7-14)16(17-12-18)10-2-3-11-16/h6-9,13,19H,2-5,10-11H2,1H3
InChIKeyAKWSRVPEBWHUJH-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.11
Rot. Bonds5

About 4-[4-(1-isocyanatocyclopentyl)phenyl]butan-2-ol

4-[4-(1-isocyanatocyclopentyl)phenyl]butan-2-ol (PubChem CID 117112635) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-[4-(1-isocyanatocyclopentyl)phenyl]butan-2-ol.

Molecular Properties

Compound Name4-[4-(1-isocyanatocyclopentyl)phenyl]butan-2-ol
PubChem CID117112635
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name4-[4-(1-isocyanatocyclopentyl)phenyl]butan-2-ol
SMILESCC(O)CCc1ccc(C2(N=C=O)CCCC2)cc1
InChIInChI=1S/C16H21NO2/c1-13(19)4-5-14-6-8-15(9-7-14)16(17-12-18)10-2-3-11-16/h6-9,13,19H,2-5,10-11H2,1H3
InChIKeyAKWSRVPEBWHUJH-UHFFFAOYSA-N
XLogP3.11
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.11
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)-4-propan-2-ylbenzene
CID 82081591
1-(2,2-dimethylpropyl)-4-(1-isocyanatocyclopentyl)benzene
CID 117397155
1-(1-isocyanatocyclopentyl)-4-(methoxymethyl)benzene
CID 117334446
1-[2-[4-(1-isocyanatocyclobutyl)phenyl]ethyl]-4-methylpiperazine
CID 117482469
[1-[4-(1-isocyanatocyclobutyl)phenyl]cyclopropyl]methanol
CID 117113047
4-[4-(1-aminocyclopropyl)phenyl]butan-2-ol
CID 117112400
1-fluoro-4-(1-isocyanatocyclopentyl)benzene
CID 82077056
1-[2-[4-(1-isocyanatocyclopropyl)phenyl]ethyl]piperidine
CID 117429353
1-bromo-4-(1-isocyanatocyclohexyl)benzene
CID 82093849
1-(4,4-dimethylcyclohexyl)-4-(1-isocyanatocyclopentyl)benzene
CID 117479141
1-[3-(1-isocyanatocyclopropyl)phenyl]propan-2-ol
CID 117112487
1-[4-(1-isocyanatocyclopropyl)phenyl]ethane-1,2-diol
CID 117311993

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-isocyanatocyclopentyl)phenyl]butan-2-ol?
The IUPAC name of 4-[4-(1-isocyanatocyclopentyl)phenyl]butan-2-ol (CID 117112635) is 4-[4-(1-isocyanatocyclopentyl)phenyl]butan-2-ol.
What is the SMILES notation for 4-[4-(1-isocyanatocyclopentyl)phenyl]butan-2-ol?
The canonical SMILES for 4-[4-(1-isocyanatocyclopentyl)phenyl]butan-2-ol is CC(O)CCc1ccc(C2(N=C=O)CCCC2)cc1.
What is the InChIKey of 4-[4-(1-isocyanatocyclopentyl)phenyl]butan-2-ol?
The InChIKey is AKWSRVPEBWHUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-13(19)4-5-14-6-8-15(9-7-14)16(17-12-18)10-2-3-11-16/h6-9,13,19H,2-5,10-11H2,1H3.
What are the key properties of 4-[4-(1-isocyanatocyclopentyl)phenyl]butan-2-ol?
4-[4-(1-isocyanatocyclopentyl)phenyl]butan-2-ol has a molecular weight of 259.35 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-isocyanatocyclopentyl)phenyl]butan-2-ol is sourced from PubChem (CID 117112635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).