6-(3-nitrophenyl)-2-(quinolin-8-ylmethyl)pyridazin-3-one

C20H14N4O3 — CID 48925101

IUPAC6-(3-nitrophenyl)-2-(quinolin-8-ylmethyl)pyridazin-3-one
SMILESO=c1ccc(-c2cccc([N+](=O)[O-])c2)nn1Cc1cccc2cccnc12
InChIInChI=1S/C20H14N4O3/c25-19-10-9-18(15-5-2-8-17(12-15)24(26)27)22-23(19)13-16-6-1-4-14-7-3-11-21-20(14)16/h1-12H,13H2
InChIKeyDMHFOUWXLKIEJM-UHFFFAOYSA-N
MW358.36 g/mol
LogP3.41
Rot. Bonds4

About 6-(3-nitrophenyl)-2-(quinolin-8-ylmethyl)pyridazin-3-one

6-(3-nitrophenyl)-2-(quinolin-8-ylmethyl)pyridazin-3-one (PubChem CID 48925101) has the molecular formula C20H14N4O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is 6-(3-nitrophenyl)-2-(quinolin-8-ylmethyl)pyridazin-3-one.

Molecular Properties

Compound Name6-(3-nitrophenyl)-2-(quinolin-8-ylmethyl)pyridazin-3-one
PubChem CID48925101
Molecular FormulaC20H14N4O3
Molecular Weight358.36 g/mol
Exact Mass358.11
IUPAC Name6-(3-nitrophenyl)-2-(quinolin-8-ylmethyl)pyridazin-3-one
SMILESO=c1ccc(-c2cccc([N+](=O)[O-])c2)nn1Cc1cccc2cccnc12
InChIInChI=1S/C20H14N4O3/c25-19-10-9-18(15-5-2-8-17(12-15)24(26)27)22-23(19)13-16-6-1-4-14-7-3-11-21-20(14)16/h1-12H,13H2
InChIKeyDMHFOUWXLKIEJM-UHFFFAOYSA-N
XLogP3.41
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.41
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

2-[(3-nitrophenyl)methyl]-6-phenylpyridazin-3-one
CID 7659667
2-(2-chloroprop-2-enyl)-6-(3-nitrophenyl)pyridazin-3-one
CID 71864720
2-[2-(diethylamino)ethyl]-6-(3-nitrophenyl)pyridazin-3-one
CID 7665774
6-(4-bromophenyl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one
CID 7663565
6-(1,3-benzodioxol-5-yl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one
CID 7663929
2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-6-(3-nitrophenyl)pyridazin-3-one
CID 94744429
N-(3-acetamidophenyl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide
CID 7665621
N-(3,5-dichlorophenyl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide
CID 41376567
8-[(3-nitrophenyl)methylsulfanyl]quinoline
CID 2326150
8-[[4-(2,4-dinitrophenyl)piperazin-1-yl]methyl]quinoline
CID 16608785
N-(1,3-benzodioxol-5-yl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide
CID 7665617
N-(2,4-dimethylphenyl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide
CID 7665589

Frequently Asked Questions

What is the IUPAC name of 6-(3-nitrophenyl)-2-(quinolin-8-ylmethyl)pyridazin-3-one?
The IUPAC name of 6-(3-nitrophenyl)-2-(quinolin-8-ylmethyl)pyridazin-3-one (CID 48925101) is 6-(3-nitrophenyl)-2-(quinolin-8-ylmethyl)pyridazin-3-one.
What is the SMILES notation for 6-(3-nitrophenyl)-2-(quinolin-8-ylmethyl)pyridazin-3-one?
The canonical SMILES for 6-(3-nitrophenyl)-2-(quinolin-8-ylmethyl)pyridazin-3-one is O=c1ccc(-c2cccc([N+](=O)[O-])c2)nn1Cc1cccc2cccnc12.
What is the InChIKey of 6-(3-nitrophenyl)-2-(quinolin-8-ylmethyl)pyridazin-3-one?
The InChIKey is DMHFOUWXLKIEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O3/c25-19-10-9-18(15-5-2-8-17(12-15)24(26)27)22-23(19)13-16-6-1-4-14-7-3-11-21-20(14)16/h1-12H,13H2.
What are the key properties of 6-(3-nitrophenyl)-2-(quinolin-8-ylmethyl)pyridazin-3-one?
6-(3-nitrophenyl)-2-(quinolin-8-ylmethyl)pyridazin-3-one has a molecular weight of 358.36 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-nitrophenyl)-2-(quinolin-8-ylmethyl)pyridazin-3-one is sourced from PubChem (CID 48925101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).