1-[(1-hydroxycyclohexyl)methyl]piperazine-2-carbonitrile

C12H21N3O — CID 79085555

IUPAC1-[(1-hydroxycyclohexyl)methyl]piperazine-2-carbonitrile
SMILESN#CC1CNCCN1CC1(O)CCCCC1
InChIInChI=1S/C12H21N3O/c13-8-11-9-14-6-7-15(11)10-12(16)4-2-1-3-5-12/h11,14,16H,1-7,9-10H2
InChIKeyFEHZHGKISVQGPE-UHFFFAOYSA-N
MW223.32 g/mol
LogP0.48
Rot. Bonds2

About 1-[(1-hydroxycyclohexyl)methyl]piperazine-2-carbonitrile

1-[(1-hydroxycyclohexyl)methyl]piperazine-2-carbonitrile (PubChem CID 79085555) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-[(1-hydroxycyclohexyl)methyl]piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-[(1-hydroxycyclohexyl)methyl]piperazine-2-carbonitrile
PubChem CID79085555
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name1-[(1-hydroxycyclohexyl)methyl]piperazine-2-carbonitrile
SMILESN#CC1CNCCN1CC1(O)CCCCC1
InChIInChI=1S/C12H21N3O/c13-8-11-9-14-6-7-15(11)10-12(16)4-2-1-3-5-12/h11,14,16H,1-7,9-10H2
InChIKeyFEHZHGKISVQGPE-UHFFFAOYSA-N
XLogP0.48
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxycyclohexyl)methyl]piperazine-2-carbonitrile?
The IUPAC name of 1-[(1-hydroxycyclohexyl)methyl]piperazine-2-carbonitrile (CID 79085555) is 1-[(1-hydroxycyclohexyl)methyl]piperazine-2-carbonitrile.
What is the SMILES notation for 1-[(1-hydroxycyclohexyl)methyl]piperazine-2-carbonitrile?
The canonical SMILES for 1-[(1-hydroxycyclohexyl)methyl]piperazine-2-carbonitrile is N#CC1CNCCN1CC1(O)CCCCC1.
What is the InChIKey of 1-[(1-hydroxycyclohexyl)methyl]piperazine-2-carbonitrile?
The InChIKey is FEHZHGKISVQGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c13-8-11-9-14-6-7-15(11)10-12(16)4-2-1-3-5-12/h11,14,16H,1-7,9-10H2.
What are the key properties of 1-[(1-hydroxycyclohexyl)methyl]piperazine-2-carbonitrile?
1-[(1-hydroxycyclohexyl)methyl]piperazine-2-carbonitrile has a molecular weight of 223.32 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxycyclohexyl)methyl]piperazine-2-carbonitrile is sourced from PubChem (CID 79085555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).