2-[(3R,4S)-3-(2-nitrophenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]indene-1,3-dione

C25H17N3O4 — CID 98120956

IUPAC2-[(3R,4S)-3-(2-nitrophenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]indene-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1C1=C[C@@H](c2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])N=N1
InChIInChI=1S/C25H17N3O4/c29-24-16-10-4-5-11-17(16)25(30)22(24)20-14-19(15-8-2-1-3-9-15)23(27-26-20)18-12-6-7-13-21(18)28(31)32/h1-14,19,22-23H/t19-,23-/m0/s1
InChIKeyRXFMBVTZQDMTSR-CVDCTZTESA-N
MW423.43 g/mol
LogP5.46
Rot. Bonds4

About 2-[(3R,4S)-3-(2-nitrophenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]indene-1,3-dione

2-[(3R,4S)-3-(2-nitrophenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]indene-1,3-dione (PubChem CID 98120956) has the molecular formula C25H17N3O4 and a molecular weight of 423.43 g/mol. Its IUPAC name is 2-[(3R,4S)-3-(2-nitrophenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]indene-1,3-dione.

Molecular Properties

Compound Name2-[(3R,4S)-3-(2-nitrophenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]indene-1,3-dione
PubChem CID98120956
Molecular FormulaC25H17N3O4
Molecular Weight423.43 g/mol
Exact Mass423.12
IUPAC Name2-[(3R,4S)-3-(2-nitrophenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]indene-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1C1=C[C@@H](c2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])N=N1
InChIInChI=1S/C25H17N3O4/c29-24-16-10-4-5-11-17(16)25(30)22(24)20-14-19(15-8-2-1-3-9-15)23(27-26-20)18-12-6-7-13-21(18)28(31)32/h1-14,19,22-23H/t19-,23-/m0/s1
InChIKeyRXFMBVTZQDMTSR-CVDCTZTESA-N
XLogP5.46
TPSA102.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.43
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

5-nitro-2-phenylindene-1,3-dione
CID 12776975
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436
[5-(2-nitrophenyl)-2-phenyl-1,3-dioxolan-4-yl]methyl sulfamate
CID 90027926
[(4S,5S)-5-(2-nitrophenyl)-2-phenyl-1,3-dioxolan-4-yl]methyl sulfamate
CID 118151766
(2S,3R)-3-(2-nitrophenyl)oxirane-2-carboxamide
CID 125497488
6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridin-2-amine
CID 163895167
2-(2-nitrophenyl)-1,3-dioxane-4,6-dione
CID 166773370
4-(3-nitro-4-piperidin-1-ylphenyl)-4H-phthalazin-1-one
CID 78293405
4-(2-nitrophenyl)-2-phenyl-4H-1,3-oxazol-5-one
CID 45123254
2-nitroaniline;sulfane
CID 175331446
2-nitroaniline;dihydrochloride
CID 69408891
[(2S,3S)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone
CID 24944301

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-(2-nitrophenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]indene-1,3-dione?
The IUPAC name of 2-[(3R,4S)-3-(2-nitrophenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]indene-1,3-dione (CID 98120956) is 2-[(3R,4S)-3-(2-nitrophenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]indene-1,3-dione.
What is the SMILES notation for 2-[(3R,4S)-3-(2-nitrophenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]indene-1,3-dione?
The canonical SMILES for 2-[(3R,4S)-3-(2-nitrophenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]indene-1,3-dione is O=C1c2ccccc2C(=O)C1C1=C[C@@H](c2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])N=N1.
What is the InChIKey of 2-[(3R,4S)-3-(2-nitrophenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]indene-1,3-dione?
The InChIKey is RXFMBVTZQDMTSR-CVDCTZTESA-N. The full InChI is InChI=1S/C25H17N3O4/c29-24-16-10-4-5-11-17(16)25(30)22(24)20-14-19(15-8-2-1-3-9-15)23(27-26-20)18-12-6-7-13-21(18)28(31)32/h1-14,19,22-23H/t19-,23-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-(2-nitrophenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]indene-1,3-dione?
2-[(3R,4S)-3-(2-nitrophenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]indene-1,3-dione has a molecular weight of 423.43 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-(2-nitrophenyl)-4-phenyl-3,4-dihydropyridazin-6-yl]indene-1,3-dione is sourced from PubChem (CID 98120956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).