1-(1,3-benzoxazol-2-ylmethyl)piperazine-2-carbonitrile

C13H14N4O — CID 79085147

IUPAC1-(1,3-benzoxazol-2-ylmethyl)piperazine-2-carbonitrile
SMILESN#CC1CNCCN1Cc1nc2ccccc2o1
InChIInChI=1S/C13H14N4O/c14-7-10-8-15-5-6-17(10)9-13-16-11-3-1-2-4-12(11)18-13/h1-4,10,15H,5-6,8-9H2
InChIKeyONFWHTVXJCRWQV-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.13
Rot. Bonds2

About 1-(1,3-benzoxazol-2-ylmethyl)piperazine-2-carbonitrile

1-(1,3-benzoxazol-2-ylmethyl)piperazine-2-carbonitrile (PubChem CID 79085147) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-2-ylmethyl)piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-(1,3-benzoxazol-2-ylmethyl)piperazine-2-carbonitrile
PubChem CID79085147
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name1-(1,3-benzoxazol-2-ylmethyl)piperazine-2-carbonitrile
SMILESN#CC1CNCCN1Cc1nc2ccccc2o1
InChIInChI=1S/C13H14N4O/c14-7-10-8-15-5-6-17(10)9-13-16-11-3-1-2-4-12(11)18-13/h1-4,10,15H,5-6,8-9H2
InChIKeyONFWHTVXJCRWQV-UHFFFAOYSA-N
XLogP1.13
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-2-ylmethyl)piperazine-2-carbonitrile?
The IUPAC name of 1-(1,3-benzoxazol-2-ylmethyl)piperazine-2-carbonitrile (CID 79085147) is 1-(1,3-benzoxazol-2-ylmethyl)piperazine-2-carbonitrile.
What is the SMILES notation for 1-(1,3-benzoxazol-2-ylmethyl)piperazine-2-carbonitrile?
The canonical SMILES for 1-(1,3-benzoxazol-2-ylmethyl)piperazine-2-carbonitrile is N#CC1CNCCN1Cc1nc2ccccc2o1.
What is the InChIKey of 1-(1,3-benzoxazol-2-ylmethyl)piperazine-2-carbonitrile?
The InChIKey is ONFWHTVXJCRWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c14-7-10-8-15-5-6-17(10)9-13-16-11-3-1-2-4-12(11)18-13/h1-4,10,15H,5-6,8-9H2.
What are the key properties of 1-(1,3-benzoxazol-2-ylmethyl)piperazine-2-carbonitrile?
1-(1,3-benzoxazol-2-ylmethyl)piperazine-2-carbonitrile has a molecular weight of 242.28 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-2-ylmethyl)piperazine-2-carbonitrile is sourced from PubChem (CID 79085147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).