3-butoxy-1-(hydroxymethyl)cyclobutane-1-carbonitrile

C10H17NO2 — CID 121279281

IUPAC3-butoxy-1-(hydroxymethyl)cyclobutane-1-carbonitrile
SMILESCCCCOC1CC(C#N)(CO)C1
InChIInChI=1S/C10H17NO2/c1-2-3-4-13-9-5-10(6-9,7-11)8-12/h9,12H,2-6,8H2,1H3
InChIKeyCMNLCVFHVLQPDP-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.47
Rot. Bonds5

About 3-butoxy-1-(hydroxymethyl)cyclobutane-1-carbonitrile

3-butoxy-1-(hydroxymethyl)cyclobutane-1-carbonitrile (PubChem CID 121279281) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 3-butoxy-1-(hydroxymethyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-butoxy-1-(hydroxymethyl)cyclobutane-1-carbonitrile
PubChem CID121279281
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name3-butoxy-1-(hydroxymethyl)cyclobutane-1-carbonitrile
SMILESCCCCOC1CC(C#N)(CO)C1
InChIInChI=1S/C10H17NO2/c1-2-3-4-13-9-5-10(6-9,7-11)8-12/h9,12H,2-6,8H2,1H3
InChIKeyCMNLCVFHVLQPDP-UHFFFAOYSA-N
XLogP1.47
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-butoxy-1-methylcyclobutan-1-amine
CID 118087407
butoxycyclopentane;ethane-1,2-diol
CID 174670164
butoxycyclobutane
CID 54057236
4-decoxy-2,2,6,6-tetramethylpiperidine
CID 141105994
3-octoxy-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79639620
1-hexyl-3-methylcyclopentane-1-carbonitrile
CID 65403275
1,2,2,6,6-pentamethyl-4-octoxypiperidine
CID 155074808
4-(3,3-dimethylcyclobutyl)oxybutan-1-ol
CID 58375966
(4-butoxy-2,2,6,6-tetramethylpiperidin-1-yl) nitrate
CID 139948387
3-(2-butoxyethoxy)-1-(propylamino)cyclopentane-1-carbonitrile
CID 79639894
CID 90849890
CID 90849890
4-methyl-1-nonylcyclohexane-1-carbonitrile
CID 65378716

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-1-(hydroxymethyl)cyclobutane-1-carbonitrile?
The IUPAC name of 3-butoxy-1-(hydroxymethyl)cyclobutane-1-carbonitrile (CID 121279281) is 3-butoxy-1-(hydroxymethyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-butoxy-1-(hydroxymethyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 3-butoxy-1-(hydroxymethyl)cyclobutane-1-carbonitrile is CCCCOC1CC(C#N)(CO)C1.
What is the InChIKey of 3-butoxy-1-(hydroxymethyl)cyclobutane-1-carbonitrile?
The InChIKey is CMNLCVFHVLQPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-2-3-4-13-9-5-10(6-9,7-11)8-12/h9,12H,2-6,8H2,1H3.
What are the key properties of 3-butoxy-1-(hydroxymethyl)cyclobutane-1-carbonitrile?
3-butoxy-1-(hydroxymethyl)cyclobutane-1-carbonitrile has a molecular weight of 183.25 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-1-(hydroxymethyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 121279281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).