2-[(3-nitrophenyl)methyl]-6-phenylpyridazin-3-one

C17H13N3O3 — CID 7659667

IUPAC2-[(3-nitrophenyl)methyl]-6-phenylpyridazin-3-one
SMILESO=c1ccc(-c2ccccc2)nn1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N3O3/c21-17-10-9-16(14-6-2-1-3-7-14)18-19(17)12-13-5-4-8-15(11-13)20(22)23/h1-11H,12H2
InChIKeyBSAVNKPVZQTFJC-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.87
Rot. Bonds4

About 2-[(3-nitrophenyl)methyl]-6-phenylpyridazin-3-one

2-[(3-nitrophenyl)methyl]-6-phenylpyridazin-3-one (PubChem CID 7659667) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)methyl]-6-phenylpyridazin-3-one.

Molecular Properties

Compound Name2-[(3-nitrophenyl)methyl]-6-phenylpyridazin-3-one
PubChem CID7659667
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name2-[(3-nitrophenyl)methyl]-6-phenylpyridazin-3-one
SMILESO=c1ccc(-c2ccccc2)nn1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N3O3/c21-17-10-9-16(14-6-2-1-3-7-14)18-19(17)12-13-5-4-8-15(11-13)20(22)23/h1-11H,12H2
InChIKeyBSAVNKPVZQTFJC-UHFFFAOYSA-N
XLogP2.87
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.87
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

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-[(3,4-dichlorophenyl)methyl]-6-phenylpyridazin-3-one
CID 8698921
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
2-[2-(diethylamino)ethyl]-6-(3-nitrophenyl)pyridazin-3-one
CID 7665774
1-benzyl-N-(3-nitrophenyl)-6-oxopyridazine-3-carboxamide
CID 42161871
2-[(3-nitrophenyl)methyl]-5,6-dihydrobenzo[h]cinnolin-3-one
CID 3768160
2-chloro-4-nitro-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]benzamide
CID 41240837
1-benzyl-3,5-dimethyl-4-(3-nitrophenyl)pyrazole
CID 1322728
2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-6-(3-nitrophenyl)pyridazin-3-one
CID 94744429
4-[(3-nitrophenyl)methyl]-1H-tetrazol-5-one
CID 150670367

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenyl)methyl]-6-phenylpyridazin-3-one?
The IUPAC name of 2-[(3-nitrophenyl)methyl]-6-phenylpyridazin-3-one (CID 7659667) is 2-[(3-nitrophenyl)methyl]-6-phenylpyridazin-3-one.
What is the SMILES notation for 2-[(3-nitrophenyl)methyl]-6-phenylpyridazin-3-one?
The canonical SMILES for 2-[(3-nitrophenyl)methyl]-6-phenylpyridazin-3-one is O=c1ccc(-c2ccccc2)nn1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-nitrophenyl)methyl]-6-phenylpyridazin-3-one?
The InChIKey is BSAVNKPVZQTFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c21-17-10-9-16(14-6-2-1-3-7-14)18-19(17)12-13-5-4-8-15(11-13)20(22)23/h1-11H,12H2.
What are the key properties of 2-[(3-nitrophenyl)methyl]-6-phenylpyridazin-3-one?
2-[(3-nitrophenyl)methyl]-6-phenylpyridazin-3-one has a molecular weight of 307.31 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)methyl]-6-phenylpyridazin-3-one is sourced from PubChem (CID 7659667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).