6-(4-bromophenyl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one

C17H12BrN3O3 — CID 7663565

IUPAC6-(4-bromophenyl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one
SMILESO=c1ccc(-c2ccc(Br)cc2)nn1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12BrN3O3/c18-14-6-4-13(5-7-14)16-8-9-17(22)20(19-16)11-12-2-1-3-15(10-12)21(23)24/h1-10H,11H2
InChIKeyMYRLQZYQGZDLRZ-UHFFFAOYSA-N
MW386.21 g/mol
LogP3.63
Rot. Bonds4

About 6-(4-bromophenyl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one

6-(4-bromophenyl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one (PubChem CID 7663565) has the molecular formula C17H12BrN3O3 and a molecular weight of 386.21 g/mol. Its IUPAC name is 6-(4-bromophenyl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(4-bromophenyl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one
PubChem CID7663565
Molecular FormulaC17H12BrN3O3
Molecular Weight386.21 g/mol
Exact Mass385.01
IUPAC Name6-(4-bromophenyl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one
SMILESO=c1ccc(-c2ccc(Br)cc2)nn1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12BrN3O3/c18-14-6-4-13(5-7-14)16-8-9-17(22)20(19-16)11-12-2-1-3-15(10-12)21(23)24/h1-10H,11H2
InChIKeyMYRLQZYQGZDLRZ-UHFFFAOYSA-N
XLogP3.63
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.21
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
6-(1,3-benzodioxol-5-yl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one
CID 7663929
6-(4-bromophenyl)-2-[(2,6-dichlorophenyl)methyl]pyridazin-3-one
CID 171340334
3-bromo-5-methyl-1-[(3-nitrophenyl)methyl]pyrazole
CID 172847975
2-[(3-aminophenyl)methyl]-6-(4-chlorophenyl)pyridazin-3-one
CID 59849727
2-(2-chloroprop-2-enyl)-6-(3-nitrophenyl)pyridazin-3-one
CID 71864720
6-(3-nitrophenyl)-2-(quinolin-8-ylmethyl)pyridazin-3-one
CID 48925101
4-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)butanamide
CID 16884833
6-(4-bromophenyl)-2-[(2-fluorophenyl)methyl]pyridazin-3-one
CID 7663425
N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-3-nitrobenzenesulfonamide
CID 41241418
2-[2-(diethylamino)ethyl]-6-(3-nitrophenyl)pyridazin-3-one
CID 7665774
2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]acetonitrile
CID 7665444

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one?
The IUPAC name of 6-(4-bromophenyl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one (CID 7663565) is 6-(4-bromophenyl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one.
What is the SMILES notation for 6-(4-bromophenyl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one?
The canonical SMILES for 6-(4-bromophenyl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one is O=c1ccc(-c2ccc(Br)cc2)nn1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 6-(4-bromophenyl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one?
The InChIKey is MYRLQZYQGZDLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O3/c18-14-6-4-13(5-7-14)16-8-9-17(22)20(19-16)11-12-2-1-3-15(10-12)21(23)24/h1-10H,11H2.
What are the key properties of 6-(4-bromophenyl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one?
6-(4-bromophenyl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one has a molecular weight of 386.21 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one is sourced from PubChem (CID 7663565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).