2-(3,5-dichlorophenyl)-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazine-4-carbonitrile

C16H14Cl2N4O — CID 91471085

IUPAC2-(3,5-dichlorophenyl)-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazine-4-carbonitrile
SMILES[H]/N=c1\c(C#N)c2c(nn1-c1cc(Cl)cc(Cl)c1)COC(C)(C)C2
InChIInChI=1S/C16H14Cl2N4O/c1-16(2)6-12-13(7-19)15(20)22(21-14(12)8-23-16)11-4-9(17)3-10(18)5-11/h3-5,20H,6,8H2,1-2H3/b20-15+
InChIKeyQYTJCUGONQZVHZ-HMMYKYKNSA-N
MW349.22 g/mol
LogP3.38
Rot. Bonds1

About 2-(3,5-dichlorophenyl)-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazine-4-carbonitrile

2-(3,5-dichlorophenyl)-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazine-4-carbonitrile (PubChem CID 91471085) has the molecular formula C16H14Cl2N4O and a molecular weight of 349.22 g/mol. Its IUPAC name is 2-(3,5-dichlorophenyl)-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-(3,5-dichlorophenyl)-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazine-4-carbonitrile
PubChem CID91471085
Molecular FormulaC16H14Cl2N4O
Molecular Weight349.22 g/mol
Exact Mass348.05
IUPAC Name2-(3,5-dichlorophenyl)-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazine-4-carbonitrile
SMILES[H]/N=c1\c(C#N)c2c(nn1-c1cc(Cl)cc(Cl)c1)COC(C)(C)C2
InChIInChI=1S/C16H14Cl2N4O/c1-16(2)6-12-13(7-19)15(20)22(21-14(12)8-23-16)11-4-9(17)3-10(18)5-11/h3-5,20H,6,8H2,1-2H3/b20-15+
InChIKeyQYTJCUGONQZVHZ-HMMYKYKNSA-N
XLogP3.38
TPSA74.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenyl)-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazine-4-carbonitrile?
The IUPAC name of 2-(3,5-dichlorophenyl)-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazine-4-carbonitrile (CID 91471085) is 2-(3,5-dichlorophenyl)-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazine-4-carbonitrile.
What is the SMILES notation for 2-(3,5-dichlorophenyl)-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazine-4-carbonitrile?
The canonical SMILES for 2-(3,5-dichlorophenyl)-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazine-4-carbonitrile is [H]/N=c1\c(C#N)c2c(nn1-c1cc(Cl)cc(Cl)c1)COC(C)(C)C2.
What is the InChIKey of 2-(3,5-dichlorophenyl)-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazine-4-carbonitrile?
The InChIKey is QYTJCUGONQZVHZ-HMMYKYKNSA-N. The full InChI is InChI=1S/C16H14Cl2N4O/c1-16(2)6-12-13(7-19)15(20)22(21-14(12)8-23-16)11-4-9(17)3-10(18)5-11/h3-5,20H,6,8H2,1-2H3/b20-15+.
What are the key properties of 2-(3,5-dichlorophenyl)-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazine-4-carbonitrile?
2-(3,5-dichlorophenyl)-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazine-4-carbonitrile has a molecular weight of 349.22 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenyl)-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazine-4-carbonitrile is sourced from PubChem (CID 91471085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).