1-benzyl-3-oxo-5,6,7,8-tetrahydro-2H-2,7-naphthyridine-4-carbonitrile;hydrochloride

C16H16ClN3O — CID 118560619

IUPAC1-benzyl-3-oxo-5,6,7,8-tetrahydro-2H-2,7-naphthyridine-4-carbonitrile;hydrochloride
SMILESCl.N#Cc1c2c(c(Cc3ccccc3)[nH]c1=O)CNCC2
InChIInChI=1S/C16H15N3O.ClH/c17-9-13-12-6-7-18-10-14(12)15(19-16(13)20)8-11-4-2-1-3-5-11;/h1-5,18H,6-8,10H2,(H,19,20);1H
InChIKeyUDESFLCUVMAEOZ-UHFFFAOYSA-N
MW301.78 g/mol
LogP1.90
Rot. Bonds2

About 1-benzyl-3-oxo-5,6,7,8-tetrahydro-2H-2,7-naphthyridine-4-carbonitrile;hydrochloride

1-benzyl-3-oxo-5,6,7,8-tetrahydro-2H-2,7-naphthyridine-4-carbonitrile;hydrochloride (PubChem CID 118560619) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 1-benzyl-3-oxo-5,6,7,8-tetrahydro-2H-2,7-naphthyridine-4-carbonitrile;hydrochloride.

Molecular Properties

Compound Name1-benzyl-3-oxo-5,6,7,8-tetrahydro-2H-2,7-naphthyridine-4-carbonitrile;hydrochloride
PubChem CID118560619
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name1-benzyl-3-oxo-5,6,7,8-tetrahydro-2H-2,7-naphthyridine-4-carbonitrile;hydrochloride
SMILESCl.N#Cc1c2c(c(Cc3ccccc3)[nH]c1=O)CNCC2
InChIInChI=1S/C16H15N3O.ClH/c17-9-13-12-6-7-18-10-14(12)15(19-16(13)20)8-11-4-2-1-3-5-11;/h1-5,18H,6-8,10H2,(H,19,20);1H
InChIKeyUDESFLCUVMAEOZ-UHFFFAOYSA-N
XLogP1.90
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-oxo-5,6,7,8-tetrahydro-2H-2,7-naphthyridine-4-carbonitrile;hydrochloride?
The IUPAC name of 1-benzyl-3-oxo-5,6,7,8-tetrahydro-2H-2,7-naphthyridine-4-carbonitrile;hydrochloride (CID 118560619) is 1-benzyl-3-oxo-5,6,7,8-tetrahydro-2H-2,7-naphthyridine-4-carbonitrile;hydrochloride.
What is the SMILES notation for 1-benzyl-3-oxo-5,6,7,8-tetrahydro-2H-2,7-naphthyridine-4-carbonitrile;hydrochloride?
The canonical SMILES for 1-benzyl-3-oxo-5,6,7,8-tetrahydro-2H-2,7-naphthyridine-4-carbonitrile;hydrochloride is Cl.N#Cc1c2c(c(Cc3ccccc3)[nH]c1=O)CNCC2.
What is the InChIKey of 1-benzyl-3-oxo-5,6,7,8-tetrahydro-2H-2,7-naphthyridine-4-carbonitrile;hydrochloride?
The InChIKey is UDESFLCUVMAEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O.ClH/c17-9-13-12-6-7-18-10-14(12)15(19-16(13)20)8-11-4-2-1-3-5-11;/h1-5,18H,6-8,10H2,(H,19,20);1H.
What are the key properties of 1-benzyl-3-oxo-5,6,7,8-tetrahydro-2H-2,7-naphthyridine-4-carbonitrile;hydrochloride?
1-benzyl-3-oxo-5,6,7,8-tetrahydro-2H-2,7-naphthyridine-4-carbonitrile;hydrochloride has a molecular weight of 301.78 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-oxo-5,6,7,8-tetrahydro-2H-2,7-naphthyridine-4-carbonitrile;hydrochloride is sourced from PubChem (CID 118560619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).