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

C18H20N4O — CID 91243552

IUPAC2-(4-ethylphenyl)-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazine-4-carbonitrile
SMILES[H]/N=c1\c(C#N)c2c(nn1-c1ccc(CC)cc1)COC(C)(C)C2
InChIInChI=1S/C18H20N4O/c1-4-12-5-7-13(8-6-12)22-17(20)15(10-19)14-9-18(2,3)23-11-16(14)21-22/h5-8,20H,4,9,11H2,1-3H3/b20-17+
InChIKeyDSEQPRLRSDRHHG-LVZFUZTISA-N
MW308.38 g/mol
LogP2.64
Rot. Bonds2

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

2-(4-ethylphenyl)-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazine-4-carbonitrile (PubChem CID 91243552) has the molecular formula C18H20N4O and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-(4-ethylphenyl)-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazine-4-carbonitrile
PubChem CID91243552
Molecular FormulaC18H20N4O
Molecular Weight308.38 g/mol
Exact Mass308.16
IUPAC Name2-(4-ethylphenyl)-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazine-4-carbonitrile
SMILES[H]/N=c1\c(C#N)c2c(nn1-c1ccc(CC)cc1)COC(C)(C)C2
InChIInChI=1S/C18H20N4O/c1-4-12-5-7-13(8-6-12)22-17(20)15(10-19)14-9-18(2,3)23-11-16(14)21-22/h5-8,20H,4,9,11H2,1-3H3/b20-17+
InChIKeyDSEQPRLRSDRHHG-LVZFUZTISA-N
XLogP2.64
TPSA74.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazine-4-carbonitrile?
The IUPAC name of 2-(4-ethylphenyl)-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazine-4-carbonitrile (CID 91243552) is 2-(4-ethylphenyl)-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazine-4-carbonitrile.
What is the SMILES notation for 2-(4-ethylphenyl)-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazine-4-carbonitrile?
The canonical SMILES for 2-(4-ethylphenyl)-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazine-4-carbonitrile is [H]/N=c1\c(C#N)c2c(nn1-c1ccc(CC)cc1)COC(C)(C)C2.
What is the InChIKey of 2-(4-ethylphenyl)-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazine-4-carbonitrile?
The InChIKey is DSEQPRLRSDRHHG-LVZFUZTISA-N. The full InChI is InChI=1S/C18H20N4O/c1-4-12-5-7-13(8-6-12)22-17(20)15(10-19)14-9-18(2,3)23-11-16(14)21-22/h5-8,20H,4,9,11H2,1-3H3/b20-17+.
What are the key properties of 2-(4-ethylphenyl)-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazine-4-carbonitrile?
2-(4-ethylphenyl)-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazine-4-carbonitrile has a molecular weight of 308.38 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazine-4-carbonitrile is sourced from PubChem (CID 91243552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).