3-isocyanato-1-methyl-3-propylcyclobutan-1-ol

C9H15NO2 — CID 115013593

IUPAC3-isocyanato-1-methyl-3-propylcyclobutan-1-ol
SMILESCCCC1(N=C=O)CC(C)(O)C1
InChIInChI=1S/C9H15NO2/c1-3-4-9(10-7-11)5-8(2,12)6-9/h12H,3-6H2,1-2H3
InChIKeyZAGWEYPZSVIANU-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.41
Rot. Bonds3

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

3-isocyanato-1-methyl-3-propylcyclobutan-1-ol (PubChem CID 115013593) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 3-isocyanato-1-methyl-3-propylcyclobutan-1-ol.

Molecular Properties

Compound Name3-isocyanato-1-methyl-3-propylcyclobutan-1-ol
PubChem CID115013593
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name3-isocyanato-1-methyl-3-propylcyclobutan-1-ol
SMILESCCCC1(N=C=O)CC(C)(O)C1
InChIInChI=1S/C9H15NO2/c1-3-4-9(10-7-11)5-8(2,12)6-9/h12H,3-6H2,1-2H3
InChIKeyZAGWEYPZSVIANU-UHFFFAOYSA-N
XLogP1.41
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.41
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-3-propylcyclobutan-1-ol
CID 115012043
3-hydroxy-3-methyl-1-propylcyclobutane-1-carboxylic acid
CID 115014004
1-decyl-1-isocyanatocyclohexane
CID 139909282
hexane;1,3,5-trimethylcyclohexane-1,3,5-triol
CID 175548282
3-isocyanato-3-(2-methoxyphenyl)-1-methylcyclobutan-1-ol
CID 115039431
3-isocyanato-1-methyl-3-(oxan-3-yl)cyclobutan-1-ol
CID 115027368
1-ethyl-2-methyl-2-propylcyclopropan-1-ol
CID 123991242
1-isocyanato-1-(methoxymethyl)cyclobutane
CID 126989780
(1R,3S,5S)-1,3,5-trimethyl-3-propylcyclohexan-1-ol
CID 10631367
1,1,3-trimethyl-3-propylcyclopentane
CID 123680922
1,5-diisocyanato-2-methyl-5-propylcyclohexa-1,3-diene
CID 175191651
butyl N-(3-isocyanato-1,3,5,5-tetramethylcyclohexyl)carbamate
CID 88673078

Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-1-methyl-3-propylcyclobutan-1-ol?
The IUPAC name of 3-isocyanato-1-methyl-3-propylcyclobutan-1-ol (CID 115013593) is 3-isocyanato-1-methyl-3-propylcyclobutan-1-ol.
What is the SMILES notation for 3-isocyanato-1-methyl-3-propylcyclobutan-1-ol?
The canonical SMILES for 3-isocyanato-1-methyl-3-propylcyclobutan-1-ol is CCCC1(N=C=O)CC(C)(O)C1.
What is the InChIKey of 3-isocyanato-1-methyl-3-propylcyclobutan-1-ol?
The InChIKey is ZAGWEYPZSVIANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-4-9(10-7-11)5-8(2,12)6-9/h12H,3-6H2,1-2H3.
What are the key properties of 3-isocyanato-1-methyl-3-propylcyclobutan-1-ol?
3-isocyanato-1-methyl-3-propylcyclobutan-1-ol has a molecular weight of 169.22 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-1-methyl-3-propylcyclobutan-1-ol is sourced from PubChem (CID 115013593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).