2-(4-hydroxy-1-methylazepan-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

C14H22N2O2 — CID 79132306

IUPAC2-(4-hydroxy-1-methylazepan-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESCN1CCCC(O)(C2(C#N)CC3CCC2O3)CC1
InChIInChI=1S/C14H22N2O2/c1-16-7-2-5-14(17,6-8-16)13(10-15)9-11-3-4-12(13)18-11/h11-12,17H,2-9H2,1H3
InChIKeyRSZFANJECQIJHB-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.29
Rot. Bonds1

About 2-(4-hydroxy-1-methylazepan-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

2-(4-hydroxy-1-methylazepan-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 79132306) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-(4-hydroxy-1-methylazepan-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-(4-hydroxy-1-methylazepan-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID79132306
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name2-(4-hydroxy-1-methylazepan-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESCN1CCCC(O)(C2(C#N)CC3CCC2O3)CC1
InChIInChI=1S/C14H22N2O2/c1-16-7-2-5-14(17,6-8-16)13(10-15)9-11-3-4-12(13)18-11/h11-12,17H,2-9H2,1H3
InChIKeyRSZFANJECQIJHB-UHFFFAOYSA-N
XLogP1.29
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-hydroxy-4-propan-2-ylcyclohexyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 79131250
2-(1-hydroxy-2,2-dimethylcyclopentyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 79863326
2-(1-hydroxy-3-methoxycyclobutyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 106824764
2-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 130513924
1-methyl-4-pyrrolidin-1-ylazepane-4-carbonitrile
CID 65072657
4-[1-(aminomethyl)-4-tert-butylcyclohexyl]-1-methylazepan-4-ol
CID 79124808
2-(3-hydroxybutan-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 130513961
2-ethyl-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 65393153
1-(3-hydroxy-1-methylpyrrolidin-3-yl)-4-methylcyclohexane-1-carbonitrile
CID 79131258
2-(2-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl)acetonitrile
CID 130871615
4-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-ethylpiperidin-4-ol
CID 79136018
2-(2-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl)-2-methylpropanenitrile
CID 130802685

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-1-methylazepan-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 2-(4-hydroxy-1-methylazepan-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (CID 79132306) is 2-(4-hydroxy-1-methylazepan-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 2-(4-hydroxy-1-methylazepan-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 2-(4-hydroxy-1-methylazepan-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is CN1CCCC(O)(C2(C#N)CC3CCC2O3)CC1.
What is the InChIKey of 2-(4-hydroxy-1-methylazepan-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is RSZFANJECQIJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-16-7-2-5-14(17,6-8-16)13(10-15)9-11-3-4-12(13)18-11/h11-12,17H,2-9H2,1H3.
What are the key properties of 2-(4-hydroxy-1-methylazepan-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
2-(4-hydroxy-1-methylazepan-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 250.34 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-1-methylazepan-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 79132306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).