(Z)-1-(3-chloro-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-2-methylbut-2-en-1-one

C12H14ClN3O — CID 88719787

IUPAC(Z)-1-(3-chloro-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-2-methylbut-2-en-1-one
SMILESC/C=C(/C)C(=O)N1CCc2nnc(Cl)cc2C1
InChIInChI=1S/C12H14ClN3O/c1-3-8(2)12(17)16-5-4-10-9(7-16)6-11(13)15-14-10/h3,6H,4-5,7H2,1-2H3/b8-3-
InChIKeyILOXWFPVBLZOQG-BAQGIRSFSA-N
MW251.72 g/mol
LogP1.98
Rot. Bonds1

About (Z)-1-(3-chloro-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-2-methylbut-2-en-1-one

(Z)-1-(3-chloro-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-2-methylbut-2-en-1-one (PubChem CID 88719787) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is (Z)-1-(3-chloro-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-2-methylbut-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(3-chloro-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-2-methylbut-2-en-1-one
PubChem CID88719787
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name(Z)-1-(3-chloro-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-2-methylbut-2-en-1-one
SMILESC/C=C(/C)C(=O)N1CCc2nnc(Cl)cc2C1
InChIInChI=1S/C12H14ClN3O/c1-3-8(2)12(17)16-5-4-10-9(7-16)6-11(13)15-14-10/h3,6H,4-5,7H2,1-2H3/b8-3-
InChIKeyILOXWFPVBLZOQG-BAQGIRSFSA-N
XLogP1.98
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3-chloro-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-2-methylbut-2-en-1-one?
The IUPAC name of (Z)-1-(3-chloro-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-2-methylbut-2-en-1-one (CID 88719787) is (Z)-1-(3-chloro-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-2-methylbut-2-en-1-one.
What is the SMILES notation for (Z)-1-(3-chloro-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-2-methylbut-2-en-1-one?
The canonical SMILES for (Z)-1-(3-chloro-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-2-methylbut-2-en-1-one is C/C=C(/C)C(=O)N1CCc2nnc(Cl)cc2C1.
What is the InChIKey of (Z)-1-(3-chloro-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-2-methylbut-2-en-1-one?
The InChIKey is ILOXWFPVBLZOQG-BAQGIRSFSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-3-8(2)12(17)16-5-4-10-9(7-16)6-11(13)15-14-10/h3,6H,4-5,7H2,1-2H3/b8-3-.
What are the key properties of (Z)-1-(3-chloro-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-2-methylbut-2-en-1-one?
(Z)-1-(3-chloro-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-2-methylbut-2-en-1-one has a molecular weight of 251.72 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3-chloro-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-2-methylbut-2-en-1-one is sourced from PubChem (CID 88719787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).