6-(3,4-dimethoxyphenyl)-2-[(2,3-dinitrophenyl)methyl]-5-ethyl-4,5-dihydropyridazin-3-one

C21H22N4O7 — CID 18623476

IUPAC6-(3,4-dimethoxyphenyl)-2-[(2,3-dinitrophenyl)methyl]-5-ethyl-4,5-dihydropyridazin-3-one
SMILESCCC1CC(=O)N(Cc2cccc([N+](=O)[O-])c2[N+](=O)[O-])N=C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H22N4O7/c1-4-13-11-19(26)23(12-15-6-5-7-16(24(27)28)21(15)25(29)30)22-20(13)14-8-9-17(31-2)18(10-14)32-3/h5-10,13H,4,11-12H2,1-3H3
InChIKeyCYSSWZNZTHTWOQ-UHFFFAOYSA-N
MW442.43 g/mol
LogP3.68
Rot. Bonds8

About 6-(3,4-dimethoxyphenyl)-2-[(2,3-dinitrophenyl)methyl]-5-ethyl-4,5-dihydropyridazin-3-one

6-(3,4-dimethoxyphenyl)-2-[(2,3-dinitrophenyl)methyl]-5-ethyl-4,5-dihydropyridazin-3-one (PubChem CID 18623476) has the molecular formula C21H22N4O7 and a molecular weight of 442.43 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-2-[(2,3-dinitrophenyl)methyl]-5-ethyl-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-2-[(2,3-dinitrophenyl)methyl]-5-ethyl-4,5-dihydropyridazin-3-one
PubChem CID18623476
Molecular FormulaC21H22N4O7
Molecular Weight442.43 g/mol
Exact Mass442.15
IUPAC Name6-(3,4-dimethoxyphenyl)-2-[(2,3-dinitrophenyl)methyl]-5-ethyl-4,5-dihydropyridazin-3-one
SMILESCCC1CC(=O)N(Cc2cccc([N+](=O)[O-])c2[N+](=O)[O-])N=C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H22N4O7/c1-4-13-11-19(26)23(12-15-6-5-7-16(24(27)28)21(15)25(29)30)22-20(13)14-8-9-17(31-2)18(10-14)32-3/h5-10,13H,4,11-12H2,1-3H3
InChIKeyCYSSWZNZTHTWOQ-UHFFFAOYSA-N
XLogP3.68
TPSA137.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-2-[(2,3-dinitrophenyl)methyl]-5-ethyl-4,5-dihydropyridazin-3-one?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-2-[(2,3-dinitrophenyl)methyl]-5-ethyl-4,5-dihydropyridazin-3-one (CID 18623476) is 6-(3,4-dimethoxyphenyl)-2-[(2,3-dinitrophenyl)methyl]-5-ethyl-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-2-[(2,3-dinitrophenyl)methyl]-5-ethyl-4,5-dihydropyridazin-3-one?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-2-[(2,3-dinitrophenyl)methyl]-5-ethyl-4,5-dihydropyridazin-3-one is CCC1CC(=O)N(Cc2cccc([N+](=O)[O-])c2[N+](=O)[O-])N=C1c1ccc(OC)c(OC)c1.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-2-[(2,3-dinitrophenyl)methyl]-5-ethyl-4,5-dihydropyridazin-3-one?
The InChIKey is CYSSWZNZTHTWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O7/c1-4-13-11-19(26)23(12-15-6-5-7-16(24(27)28)21(15)25(29)30)22-20(13)14-8-9-17(31-2)18(10-14)32-3/h5-10,13H,4,11-12H2,1-3H3.
What are the key properties of 6-(3,4-dimethoxyphenyl)-2-[(2,3-dinitrophenyl)methyl]-5-ethyl-4,5-dihydropyridazin-3-one?
6-(3,4-dimethoxyphenyl)-2-[(2,3-dinitrophenyl)methyl]-5-ethyl-4,5-dihydropyridazin-3-one has a molecular weight of 442.43 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-2-[(2,3-dinitrophenyl)methyl]-5-ethyl-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 18623476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).