2-[4-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol

C14H17NO2 — CID 117112519

IUPAC2-[4-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol
SMILESCC(C)(CO)c1ccc(C2(N=C=O)CC2)cc1
InChIInChI=1S/C14H17NO2/c1-13(2,9-16)11-3-5-12(6-4-11)14(7-8-14)15-10-17/h3-6,16H,7-9H2,1-2H3
InChIKeyFDNAZYVNJDLMAJ-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.28
Rot. Bonds4

About 2-[4-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol

2-[4-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol (PubChem CID 117112519) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 2-[4-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[4-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol
PubChem CID117112519
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name2-[4-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol
SMILESCC(C)(CO)c1ccc(C2(N=C=O)CC2)cc1
InChIInChI=1S/C14H17NO2/c1-13(2,9-16)11-3-5-12(6-4-11)14(7-8-14)15-10-17/h3-6,16H,7-9H2,1-2H3
InChIKeyFDNAZYVNJDLMAJ-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-[3-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol
CID 117112521
1-[4-(1-isocyanatocyclopropyl)phenyl]ethane-1,2-diol
CID 117311993
1-(2,2-dimethylpropyl)-4-(1-isocyanatocyclopentyl)benzene
CID 117397155
[1-[4-(1-isocyanatocyclobutyl)phenyl]cyclopropyl]methanol
CID 117113047
1-ethylsulfanyl-4-(1-isocyanatocyclopropyl)benzene
CID 105474604
2-(1-isocyanatocyclopropyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 117464016
4-tert-butyl-2-(1-isocyanatocyclopropyl)-1-methoxybenzene
CID 117365446
2-[4-[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]propan-2-yl]phenyl]-2-methylpropan-1-ol
CID 14440449
1-(1-isocyanatocyclopropyl)-3-(2-methoxypropan-2-yl)benzene
CID 117112470
1-fluoro-4-(1-isocyanatocyclopentyl)benzene
CID 82077056
1-(1-isocyanatocyclopentyl)-4-(methoxymethyl)benzene
CID 117334446
1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene
CID 82081591

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol?
The IUPAC name of 2-[4-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol (CID 117112519) is 2-[4-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[4-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol?
The canonical SMILES for 2-[4-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol is CC(C)(CO)c1ccc(C2(N=C=O)CC2)cc1.
What is the InChIKey of 2-[4-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol?
The InChIKey is FDNAZYVNJDLMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-13(2,9-16)11-3-5-12(6-4-11)14(7-8-14)15-10-17/h3-6,16H,7-9H2,1-2H3.
What are the key properties of 2-[4-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol?
2-[4-(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-[4-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol is sourced from PubChem (CID 117112519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).