2-[(5-chloroquinolin-8-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

C17H13ClN4O — CID 38874534

IUPAC2-[(5-chloroquinolin-8-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1nn(Cc2ccc(Cl)c3cccnc23)c(=O)c(C#N)c1C
InChIInChI=1S/C17H13ClN4O/c1-10-11(2)21-22(17(23)14(10)8-19)9-12-5-6-15(18)13-4-3-7-20-16(12)13/h3-7H,9H2,1-2H3
InChIKeyGJOWOTKLSKXEQT-UHFFFAOYSA-N
MW324.77 g/mol
LogP2.98
Rot. Bonds2

About 2-[(5-chloroquinolin-8-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

2-[(5-chloroquinolin-8-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (PubChem CID 38874534) has the molecular formula C17H13ClN4O and a molecular weight of 324.77 g/mol. Its IUPAC name is 2-[(5-chloroquinolin-8-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-[(5-chloroquinolin-8-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
PubChem CID38874534
Molecular FormulaC17H13ClN4O
Molecular Weight324.77 g/mol
Exact Mass324.08
IUPAC Name2-[(5-chloroquinolin-8-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1nn(Cc2ccc(Cl)c3cccnc23)c(=O)c(C#N)c1C
InChIInChI=1S/C17H13ClN4O/c1-10-11(2)21-22(17(23)14(10)8-19)9-12-5-6-15(18)13-4-3-7-20-16(12)13/h3-7H,9H2,1-2H3
InChIKeyGJOWOTKLSKXEQT-UHFFFAOYSA-N
XLogP2.98
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloroquinolin-8-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 2-[(5-chloroquinolin-8-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (CID 38874534) is 2-[(5-chloroquinolin-8-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 2-[(5-chloroquinolin-8-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 2-[(5-chloroquinolin-8-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is Cc1nn(Cc2ccc(Cl)c3cccnc23)c(=O)c(C#N)c1C.
What is the InChIKey of 2-[(5-chloroquinolin-8-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The InChIKey is GJOWOTKLSKXEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O/c1-10-11(2)21-22(17(23)14(10)8-19)9-12-5-6-15(18)13-4-3-7-20-16(12)13/h3-7H,9H2,1-2H3.
What are the key properties of 2-[(5-chloroquinolin-8-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
2-[(5-chloroquinolin-8-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile has a molecular weight of 324.77 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloroquinolin-8-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 38874534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).