2-[(7-hydroxy-8-oxo-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-2-yl)methyl]benzonitrile

C16H15N3O2 — CID 129165527

IUPAC2-[(7-hydroxy-8-oxo-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-2-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCn2cc(O)c(=O)cc2C1
InChIInChI=1S/C16H15N3O2/c17-8-12-3-1-2-4-13(12)9-18-5-6-19-11-16(21)15(20)7-14(19)10-18/h1-4,7,11,21H,5-6,9-10H2
InChIKeyVTAHZIGIHABBAU-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.44
Rot. Bonds2

About 2-[(7-hydroxy-8-oxo-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-2-yl)methyl]benzonitrile

2-[(7-hydroxy-8-oxo-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-2-yl)methyl]benzonitrile (PubChem CID 129165527) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[(7-hydroxy-8-oxo-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(7-hydroxy-8-oxo-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-2-yl)methyl]benzonitrile
PubChem CID129165527
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name2-[(7-hydroxy-8-oxo-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-2-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCn2cc(O)c(=O)cc2C1
InChIInChI=1S/C16H15N3O2/c17-8-12-3-1-2-4-13(12)9-18-5-6-19-11-16(21)15(20)7-14(19)10-18/h1-4,7,11,21H,5-6,9-10H2
InChIKeyVTAHZIGIHABBAU-UHFFFAOYSA-N
XLogP1.44
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-hydroxy-8-oxo-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-2-yl)methyl]benzonitrile?
The IUPAC name of 2-[(7-hydroxy-8-oxo-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-2-yl)methyl]benzonitrile (CID 129165527) is 2-[(7-hydroxy-8-oxo-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-2-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(7-hydroxy-8-oxo-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-2-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(7-hydroxy-8-oxo-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-2-yl)methyl]benzonitrile is N#Cc1ccccc1CN1CCn2cc(O)c(=O)cc2C1.
What is the InChIKey of 2-[(7-hydroxy-8-oxo-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-2-yl)methyl]benzonitrile?
The InChIKey is VTAHZIGIHABBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c17-8-12-3-1-2-4-13(12)9-18-5-6-19-11-16(21)15(20)7-14(19)10-18/h1-4,7,11,21H,5-6,9-10H2.
What are the key properties of 2-[(7-hydroxy-8-oxo-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-2-yl)methyl]benzonitrile?
2-[(7-hydroxy-8-oxo-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-2-yl)methyl]benzonitrile has a molecular weight of 281.31 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-hydroxy-8-oxo-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-2-yl)methyl]benzonitrile is sourced from PubChem (CID 129165527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).