3-chloro-4-[(3-oxo-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-2-yl)methyl]benzonitrile

C15H13ClN4O — CID 102669741

IUPAC3-chloro-4-[(3-oxo-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-2-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nc3c(cc2=O)CNCC3)c(Cl)c1
InChIInChI=1S/C15H13ClN4O/c16-13-5-10(7-17)1-2-11(13)9-20-15(21)6-12-8-18-4-3-14(12)19-20/h1-2,5-6,18H,3-4,8-9H2
InChIKeySDSZWZNMJKDRTK-UHFFFAOYSA-N
MW300.75 g/mol
LogP1.46
Rot. Bonds2

About 3-chloro-4-[(3-oxo-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-2-yl)methyl]benzonitrile

3-chloro-4-[(3-oxo-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-2-yl)methyl]benzonitrile (PubChem CID 102669741) has the molecular formula C15H13ClN4O and a molecular weight of 300.75 g/mol. Its IUPAC name is 3-chloro-4-[(3-oxo-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(3-oxo-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-2-yl)methyl]benzonitrile
PubChem CID102669741
Molecular FormulaC15H13ClN4O
Molecular Weight300.75 g/mol
Exact Mass300.08
IUPAC Name3-chloro-4-[(3-oxo-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-2-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nc3c(cc2=O)CNCC3)c(Cl)c1
InChIInChI=1S/C15H13ClN4O/c16-13-5-10(7-17)1-2-11(13)9-20-15(21)6-12-8-18-4-3-14(12)19-20/h1-2,5-6,18H,3-4,8-9H2
InChIKeySDSZWZNMJKDRTK-UHFFFAOYSA-N
XLogP1.46
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-oxo-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-2-yl)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(3-oxo-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-2-yl)methyl]benzonitrile (CID 102669741) is 3-chloro-4-[(3-oxo-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-2-yl)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(3-oxo-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-2-yl)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(3-oxo-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-2-yl)methyl]benzonitrile is N#Cc1ccc(Cn2nc3c(cc2=O)CNCC3)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(3-oxo-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-2-yl)methyl]benzonitrile?
The InChIKey is SDSZWZNMJKDRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O/c16-13-5-10(7-17)1-2-11(13)9-20-15(21)6-12-8-18-4-3-14(12)19-20/h1-2,5-6,18H,3-4,8-9H2.
What are the key properties of 3-chloro-4-[(3-oxo-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-2-yl)methyl]benzonitrile?
3-chloro-4-[(3-oxo-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-2-yl)methyl]benzonitrile has a molecular weight of 300.75 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-oxo-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-2-yl)methyl]benzonitrile is sourced from PubChem (CID 102669741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).