1,5-bis(4-nitrophenyl)-3-pyridin-4-ylpentane-1,5-dione

C22H17N3O6 — CID 155801921

IUPAC1,5-bis(4-nitrophenyl)-3-pyridin-4-ylpentane-1,5-dione
SMILESO=C(CC(CC(=O)c1ccc([N+](=O)[O-])cc1)c1ccncc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H17N3O6/c26-21(16-1-5-19(6-2-16)24(28)29)13-18(15-9-11-23-12-10-15)14-22(27)17-3-7-20(8-4-17)25(30)31/h1-12,18H,13-14H2
InChIKeyFOORDQBJWMXNCK-UHFFFAOYSA-N
MW419.39 g/mol
LogP4.53
Rot. Bonds9

About 1,5-bis(4-nitrophenyl)-3-pyridin-4-ylpentane-1,5-dione

1,5-bis(4-nitrophenyl)-3-pyridin-4-ylpentane-1,5-dione (PubChem CID 155801921) has the molecular formula C22H17N3O6 and a molecular weight of 419.39 g/mol. Its IUPAC name is 1,5-bis(4-nitrophenyl)-3-pyridin-4-ylpentane-1,5-dione.

Molecular Properties

Compound Name1,5-bis(4-nitrophenyl)-3-pyridin-4-ylpentane-1,5-dione
PubChem CID155801921
Molecular FormulaC22H17N3O6
Molecular Weight419.39 g/mol
Exact Mass419.11
IUPAC Name1,5-bis(4-nitrophenyl)-3-pyridin-4-ylpentane-1,5-dione
SMILESO=C(CC(CC(=O)c1ccc([N+](=O)[O-])cc1)c1ccncc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H17N3O6/c26-21(16-1-5-19(6-2-16)24(28)29)13-18(15-9-11-23-12-10-15)14-22(27)17-3-7-20(8-4-17)25(30)31/h1-12,18H,13-14H2
InChIKeyFOORDQBJWMXNCK-UHFFFAOYSA-N
XLogP4.53
TPSA133.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-(4-nitrophenyl)-2-pyridin-4-ylethanone
CID 14291559
4-nitro-N-(1-pyridin-4-ylethyl)benzamide
CID 17330712
(2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid
CID 825773
4,4-difluoro-3-hydroxy-1-(4-nitrophenyl)butan-1-one
CID 10868546
4-nitropyridine;hydrate
CID 132647818
(3R)-3-amino-4,4,4-trichloro-1-(4-nitrophenyl)butan-1-one
CID 775030
3-amino-4,4,4-trichloro-1-(4-nitrophenyl)butan-1-one
CID 2828076
methyl 2,4-bis(4-nitrophenyl)-4-oxobutanoate
CID 10133009
3-(4-nitroanilino)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 141169778
4-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 2164802
N-[2-hydroxy-2-(4-nitrophenyl)ethyl]pyridine-4-carboxamide
CID 43004373
2-(4-nitrophenyl)-4-oxo-4-phenylbutanenitrile
CID 122216430

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(4-nitrophenyl)-3-pyridin-4-ylpentane-1,5-dione?
The IUPAC name of 1,5-bis(4-nitrophenyl)-3-pyridin-4-ylpentane-1,5-dione (CID 155801921) is 1,5-bis(4-nitrophenyl)-3-pyridin-4-ylpentane-1,5-dione.
What is the SMILES notation for 1,5-bis(4-nitrophenyl)-3-pyridin-4-ylpentane-1,5-dione?
The canonical SMILES for 1,5-bis(4-nitrophenyl)-3-pyridin-4-ylpentane-1,5-dione is O=C(CC(CC(=O)c1ccc([N+](=O)[O-])cc1)c1ccncc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1,5-bis(4-nitrophenyl)-3-pyridin-4-ylpentane-1,5-dione?
The InChIKey is FOORDQBJWMXNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O6/c26-21(16-1-5-19(6-2-16)24(28)29)13-18(15-9-11-23-12-10-15)14-22(27)17-3-7-20(8-4-17)25(30)31/h1-12,18H,13-14H2.
What are the key properties of 1,5-bis(4-nitrophenyl)-3-pyridin-4-ylpentane-1,5-dione?
1,5-bis(4-nitrophenyl)-3-pyridin-4-ylpentane-1,5-dione has a molecular weight of 419.39 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(4-nitrophenyl)-3-pyridin-4-ylpentane-1,5-dione is sourced from PubChem (CID 155801921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).