3-(3-hydroxy-3-methylazetidine-1-carbonyl)cyclohexane-1-carbonitrile

C12H18N2O2 — CID 123948929

IUPAC3-(3-hydroxy-3-methylazetidine-1-carbonyl)cyclohexane-1-carbonitrile
SMILESCC1(O)CN(C(=O)C2CCCC(C#N)C2)C1
InChIInChI=1S/C12H18N2O2/c1-12(16)7-14(8-12)11(15)10-4-2-3-9(5-10)6-13/h9-10,16H,2-5,7-8H2,1H3
InChIKeyBYNAHGJJEHWNCO-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.91
Rot. Bonds1

About 3-(3-hydroxy-3-methylazetidine-1-carbonyl)cyclohexane-1-carbonitrile

3-(3-hydroxy-3-methylazetidine-1-carbonyl)cyclohexane-1-carbonitrile (PubChem CID 123948929) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-(3-hydroxy-3-methylazetidine-1-carbonyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-(3-hydroxy-3-methylazetidine-1-carbonyl)cyclohexane-1-carbonitrile
PubChem CID123948929
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-(3-hydroxy-3-methylazetidine-1-carbonyl)cyclohexane-1-carbonitrile
SMILESCC1(O)CN(C(=O)C2CCCC(C#N)C2)C1
InChIInChI=1S/C12H18N2O2/c1-12(16)7-14(8-12)11(15)10-4-2-3-9(5-10)6-13/h9-10,16H,2-5,7-8H2,1H3
InChIKeyBYNAHGJJEHWNCO-UHFFFAOYSA-N
XLogP0.91
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-Hydroxyazetidine-1-carbonyl)cyclohexane-1-carbonitrile
CID 71970777
(3-Hydroxy-3-methylazetidin-1-yl)-[3-(trifluoromethyl)cyclohexyl]methanone
CID 81932643
(3-Ethyl-3-hydroxyazetidin-1-yl)-[3-(trifluoromethyl)cyclohexyl]methanone
CID 81932684
2-Ethyl-1-(3-hydroxy-3-methylazetidin-1-yl)-7-methyloctan-1-one
CID 68096808
1-(3-Hydroxy-3-methylazetidin-1-yl)-2-methylheptan-1-one
CID 68253156
(3-Hydroxy-3-methylazetidin-1-yl)-(4-methylcyclohexyl)methanone
CID 81877579
3-[3-(2-Hydroxypropan-2-yl)azetidine-1-carbonyl]cyclohexane-1-carbonitrile
CID 130284715
cis-(1S,3R)-3-[3-(2-hydroxypropan-2-yl)azetidine-1-carbonyl]cyclohexane-1-carbonitrile
CID 130285588
(1S)-3-(3,3-dimethylazetidine-1-carbonyl)cyclohexane-1-carbonitrile
CID 130285748
(2S)-1-(3-hydroxy-3-methylazetidin-1-yl)-2-methylheptan-1-one
CID 155028948
(2-Butan-2-ylcyclohexyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 175488794
(4-Butylcyclohexyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 65919442

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-3-methylazetidine-1-carbonyl)cyclohexane-1-carbonitrile?
The IUPAC name of 3-(3-hydroxy-3-methylazetidine-1-carbonyl)cyclohexane-1-carbonitrile (CID 123948929) is 3-(3-hydroxy-3-methylazetidine-1-carbonyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-(3-hydroxy-3-methylazetidine-1-carbonyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-(3-hydroxy-3-methylazetidine-1-carbonyl)cyclohexane-1-carbonitrile is CC1(O)CN(C(=O)C2CCCC(C#N)C2)C1.
What is the InChIKey of 3-(3-hydroxy-3-methylazetidine-1-carbonyl)cyclohexane-1-carbonitrile?
The InChIKey is BYNAHGJJEHWNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-12(16)7-14(8-12)11(15)10-4-2-3-9(5-10)6-13/h9-10,16H,2-5,7-8H2,1H3.
What are the key properties of 3-(3-hydroxy-3-methylazetidine-1-carbonyl)cyclohexane-1-carbonitrile?
3-(3-hydroxy-3-methylazetidine-1-carbonyl)cyclohexane-1-carbonitrile has a molecular weight of 222.29 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-3-methylazetidine-1-carbonyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 123948929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).