8-(4-methyl-3-nitrophenyl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one

C17H16N4O3 — CID 19700844

IUPAC8-(4-methyl-3-nitrophenyl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one
SMILESCc1ccc(-c2nn(C(C)C)c(=O)c3cccnc23)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N4O3/c1-10(2)20-17(22)13-5-4-8-18-16(13)15(19-20)12-7-6-11(3)14(9-12)21(23)24/h4-10H,1-3H3
InChIKeyKHVATULTLOONJN-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.26
Rot. Bonds3

About 8-(4-methyl-3-nitrophenyl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one

8-(4-methyl-3-nitrophenyl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one (PubChem CID 19700844) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 8-(4-methyl-3-nitrophenyl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one.

Molecular Properties

Compound Name8-(4-methyl-3-nitrophenyl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one
PubChem CID19700844
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name8-(4-methyl-3-nitrophenyl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one
SMILESCc1ccc(-c2nn(C(C)C)c(=O)c3cccnc23)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N4O3/c1-10(2)20-17(22)13-5-4-8-18-16(13)15(19-20)12-7-6-11(3)14(9-12)21(23)24/h4-10H,1-3H3
InChIKeyKHVATULTLOONJN-UHFFFAOYSA-N
XLogP3.26
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

8-(1,3-benzodioxol-5-yl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one
CID 19700747
1-(4-methyl-3-nitrophenyl)isoquinoline
CID 122399289
8-(3-nitrophenyl)-6-(1-piperidin-2-ylpropan-2-yl)pyrido[2,3-d]pyridazin-5-one
CID 67835433
2-(3-fluoro-4-methylphenyl)-3-nitropyridine
CID 22106528
8-(3-methylbutan-2-ylsulfanyl)-5-nitroquinoline
CID 133428141
5-bromo-8-methyl-6-nitroquinoline
CID 11207866
1-methyl-2-nitro-4-phenylbenzene
CID 12909826
8-nitro-N-propan-2-ylquinolin-5-amine
CID 43449523
8-(1,3-benzodioxol-5-yl)-6-ethylpyrido[2,3-d]pyridazin-5-one
CID 19700773
6-(4-methyl-3-nitrophenyl)pyridine-3-carbaldehyde
CID 24730308
N-(3-hydroxy-2-pyridinyl)-4-methyl-3-nitrobenzamide
CID 30159469
N-(2,5-dimethylpyrrol-1-yl)-5-nitroquinolin-8-amine
CID 79108207

Frequently Asked Questions

What is the IUPAC name of 8-(4-methyl-3-nitrophenyl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one?
The IUPAC name of 8-(4-methyl-3-nitrophenyl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one (CID 19700844) is 8-(4-methyl-3-nitrophenyl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one.
What is the SMILES notation for 8-(4-methyl-3-nitrophenyl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one?
The canonical SMILES for 8-(4-methyl-3-nitrophenyl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one is Cc1ccc(-c2nn(C(C)C)c(=O)c3cccnc23)cc1[N+](=O)[O-].
What is the InChIKey of 8-(4-methyl-3-nitrophenyl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one?
The InChIKey is KHVATULTLOONJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-10(2)20-17(22)13-5-4-8-18-16(13)15(19-20)12-7-6-11(3)14(9-12)21(23)24/h4-10H,1-3H3.
What are the key properties of 8-(4-methyl-3-nitrophenyl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one?
8-(4-methyl-3-nitrophenyl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one has a molecular weight of 324.34 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methyl-3-nitrophenyl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one is sourced from PubChem (CID 19700844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).