6-[2-(4-nitrophenyl)ethyl]-1,2-dihydropyridazine-3,4-dione

C12H11N3O4 — CID 134561972

IUPAC6-[2-(4-nitrophenyl)ethyl]-1,2-dihydropyridazine-3,4-dione
SMILESO=c1cc(CCc2ccc([N+](=O)[O-])cc2)[nH][nH]c1=O
InChIInChI=1S/C12H11N3O4/c16-11-7-9(13-14-12(11)17)4-1-8-2-5-10(6-3-8)15(18)19/h2-3,5-7H,1,4H2,(H,13,16)(H,14,17)
InChIKeyGBLKGGNVRATJAB-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.76
Rot. Bonds4

About 6-[2-(4-nitrophenyl)ethyl]-1,2-dihydropyridazine-3,4-dione

6-[2-(4-nitrophenyl)ethyl]-1,2-dihydropyridazine-3,4-dione (PubChem CID 134561972) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 6-[2-(4-nitrophenyl)ethyl]-1,2-dihydropyridazine-3,4-dione.

Molecular Properties

Compound Name6-[2-(4-nitrophenyl)ethyl]-1,2-dihydropyridazine-3,4-dione
PubChem CID134561972
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name6-[2-(4-nitrophenyl)ethyl]-1,2-dihydropyridazine-3,4-dione
SMILESO=c1cc(CCc2ccc([N+](=O)[O-])cc2)[nH][nH]c1=O
InChIInChI=1S/C12H11N3O4/c16-11-7-9(13-14-12(11)17)4-1-8-2-5-10(6-3-8)15(18)19/h2-3,5-7H,1,4H2,(H,13,16)(H,14,17)
InChIKeyGBLKGGNVRATJAB-UHFFFAOYSA-N
XLogP0.76
TPSA108.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
CID 139816663
3-methyl-2-[2-(4-nitrophenyl)ethyl]-1H-pyridin-4-one
CID 154458035
hydron;2-(4-nitrophenyl)ethanol
CID 131851380
ethane;1-nitro-4-propylbenzene
CID 123575523
2-(4-nitrophenyl)ethylazanium nitrate
CID 140513510
3-(4-nitrophenyl)propanoate
CID 6923582
1-fluoro-2-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 71732228
1-[2-(4-nitrophenyl)ethyl]pyridin-2-one
CID 116618476
1-but-3-enyl-4-nitrobenzene
CID 18993436
4-(4-nitrophenyl)butane-1,2-diamine
CID 13050183
1,3-bis[2-(4-nitrophenyl)ethyl]imidazolidin-2-one
CID 171776955

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-nitrophenyl)ethyl]-1,2-dihydropyridazine-3,4-dione?
The IUPAC name of 6-[2-(4-nitrophenyl)ethyl]-1,2-dihydropyridazine-3,4-dione (CID 134561972) is 6-[2-(4-nitrophenyl)ethyl]-1,2-dihydropyridazine-3,4-dione.
What is the SMILES notation for 6-[2-(4-nitrophenyl)ethyl]-1,2-dihydropyridazine-3,4-dione?
The canonical SMILES for 6-[2-(4-nitrophenyl)ethyl]-1,2-dihydropyridazine-3,4-dione is O=c1cc(CCc2ccc([N+](=O)[O-])cc2)[nH][nH]c1=O.
What is the InChIKey of 6-[2-(4-nitrophenyl)ethyl]-1,2-dihydropyridazine-3,4-dione?
The InChIKey is GBLKGGNVRATJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c16-11-7-9(13-14-12(11)17)4-1-8-2-5-10(6-3-8)15(18)19/h2-3,5-7H,1,4H2,(H,13,16)(H,14,17).
What are the key properties of 6-[2-(4-nitrophenyl)ethyl]-1,2-dihydropyridazine-3,4-dione?
6-[2-(4-nitrophenyl)ethyl]-1,2-dihydropyridazine-3,4-dione has a molecular weight of 261.24 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-nitrophenyl)ethyl]-1,2-dihydropyridazine-3,4-dione is sourced from PubChem (CID 134561972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).