1-[hydroxy(oxolan-3-yl)methyl]cycloheptane-1-carbonitrile

C13H21NO2 — CID 79136550

IUPAC1-[hydroxy(oxolan-3-yl)methyl]cycloheptane-1-carbonitrile
SMILESN#CC1(C(O)C2CCOC2)CCCCCC1
InChIInChI=1S/C13H21NO2/c14-10-13(6-3-1-2-4-7-13)12(15)11-5-8-16-9-11/h11-12,15H,1-9H2
InChIKeyXEWXPDVJUUYCDV-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.25
Rot. Bonds2

About 1-[hydroxy(oxolan-3-yl)methyl]cycloheptane-1-carbonitrile

1-[hydroxy(oxolan-3-yl)methyl]cycloheptane-1-carbonitrile (PubChem CID 79136550) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-[hydroxy(oxolan-3-yl)methyl]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-[hydroxy(oxolan-3-yl)methyl]cycloheptane-1-carbonitrile
PubChem CID79136550
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name1-[hydroxy(oxolan-3-yl)methyl]cycloheptane-1-carbonitrile
SMILESN#CC1(C(O)C2CCOC2)CCCCCC1
InChIInChI=1S/C13H21NO2/c14-10-13(6-3-1-2-4-7-13)12(15)11-5-8-16-9-11/h11-12,15H,1-9H2
InChIKeyXEWXPDVJUUYCDV-UHFFFAOYSA-N
XLogP2.25
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[hydroxy(oxolan-3-yl)methyl]cyclooctane-1-carbonitrile
CID 80603929
1-[hydroxy(oxan-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
CID 79132465
4-[cyclopropyl(hydroxy)methyl]oxane-4-carbonitrile
CID 79132653
1-[cyclopentyl(hydroxy)methyl]cyclobutane-1-carbonitrile
CID 79132459
3-[cyclopropyl(hydroxy)methyl]oxane-3-carbonitrile
CID 103715793
1-[cyclohex-3-en-1-yl(hydroxy)methyl]cyclooctane-1-carbonitrile
CID 80604101
1-[hydroxy(oxolan-3-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79136549
1-[cycloheptyl(hydroxy)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79128745
1-[hydroxy(oxan-3-yl)methyl]cyclopentan-1-ol
CID 107136247
1-[hydroxy(oxolan-3-yl)methyl]-2,3-dihydroindene-1-carbonitrile
CID 79136458
1-[hydroxy(oxan-4-yl)methyl]cycloheptan-1-ol
CID 103452199
4-tert-butyl-1-[cyclohexyl(hydroxy)methyl]cyclohexane-1-carbonitrile
CID 79137065

Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy(oxolan-3-yl)methyl]cycloheptane-1-carbonitrile?
The IUPAC name of 1-[hydroxy(oxolan-3-yl)methyl]cycloheptane-1-carbonitrile (CID 79136550) is 1-[hydroxy(oxolan-3-yl)methyl]cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-[hydroxy(oxolan-3-yl)methyl]cycloheptane-1-carbonitrile?
The canonical SMILES for 1-[hydroxy(oxolan-3-yl)methyl]cycloheptane-1-carbonitrile is N#CC1(C(O)C2CCOC2)CCCCCC1.
What is the InChIKey of 1-[hydroxy(oxolan-3-yl)methyl]cycloheptane-1-carbonitrile?
The InChIKey is XEWXPDVJUUYCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c14-10-13(6-3-1-2-4-7-13)12(15)11-5-8-16-9-11/h11-12,15H,1-9H2.
What are the key properties of 1-[hydroxy(oxolan-3-yl)methyl]cycloheptane-1-carbonitrile?
1-[hydroxy(oxolan-3-yl)methyl]cycloheptane-1-carbonitrile has a molecular weight of 223.32 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy(oxolan-3-yl)methyl]cycloheptane-1-carbonitrile is sourced from PubChem (CID 79136550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).