3-isocyanato-3-propylcyclobutan-1-ol

C8H13NO2 — CID 115012043

IUPAC3-isocyanato-3-propylcyclobutan-1-ol
SMILESCCCC1(N=C=O)CC(O)C1
InChIInChI=1S/C8H13NO2/c1-2-3-8(9-6-10)4-7(11)5-8/h7,11H,2-5H2,1H3
InChIKeyPRWIMLVKGYSHMK-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.02
Rot. Bonds3

About 3-isocyanato-3-propylcyclobutan-1-ol

3-isocyanato-3-propylcyclobutan-1-ol (PubChem CID 115012043) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 3-isocyanato-3-propylcyclobutan-1-ol.

Molecular Properties

Compound Name3-isocyanato-3-propylcyclobutan-1-ol
PubChem CID115012043
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name3-isocyanato-3-propylcyclobutan-1-ol
SMILESCCCC1(N=C=O)CC(O)C1
InChIInChI=1S/C8H13NO2/c1-2-3-8(9-6-10)4-7(11)5-8/h7,11H,2-5H2,1H3
InChIKeyPRWIMLVKGYSHMK-UHFFFAOYSA-N
XLogP1.02
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.02
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

3-isocyanato-1-methyl-3-propylcyclobutan-1-ol
CID 115013593
3-methyl-3-propylcyclobutan-1-ol
CID 176695385
1-isocyanato-1-[(1-isocyanato-4-methylcyclohexyl)methyl]-4-methylcyclohexane
CID 22491444
3-butyl-3-methylcyclobutan-1-ol
CID 123195778
1-isocyanato-1,3,5-tris(isocyanatomethyl)cyclohexane
CID 175599922
1-isocyanato-1,3-dimethylcyclobutane
CID 115011115
3-(1,1-dioxothian-3-yl)-3-isocyanatocyclobutan-1-ol
CID 115045580
cis-(1R,3R)-1-propylcyclohexane-1,3-diol
CID 172696211
5-(cyclohexylmethyl)-5-isocyanato-2,3,3a,4,6,6a-hexahydro-1H-pentalene
CID 141162571
2-(dimethylcarbamoyl)-5-ethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carbonyl azide;5-ethyl-5-isocyanato-N,N-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
CID 157408539
4-ethyl-4-propylcyclohexan-1-ol
CID 91476830
methyl 3-hydroxy-1-propylcyclopentane-1-carboxylate
CID 67858041

Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-3-propylcyclobutan-1-ol?
The IUPAC name of 3-isocyanato-3-propylcyclobutan-1-ol (CID 115012043) is 3-isocyanato-3-propylcyclobutan-1-ol.
What is the SMILES notation for 3-isocyanato-3-propylcyclobutan-1-ol?
The canonical SMILES for 3-isocyanato-3-propylcyclobutan-1-ol is CCCC1(N=C=O)CC(O)C1.
What is the InChIKey of 3-isocyanato-3-propylcyclobutan-1-ol?
The InChIKey is PRWIMLVKGYSHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-2-3-8(9-6-10)4-7(11)5-8/h7,11H,2-5H2,1H3.
What are the key properties of 3-isocyanato-3-propylcyclobutan-1-ol?
3-isocyanato-3-propylcyclobutan-1-ol has a molecular weight of 155.20 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-3-propylcyclobutan-1-ol is sourced from PubChem (CID 115012043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).