4-(3-nitro-4-piperidin-1-ylphenyl)-4H-phthalazin-1-one

C19H18N4O3 — CID 78293405

IUPAC4-(3-nitro-4-piperidin-1-ylphenyl)-4H-phthalazin-1-one
SMILESO=C1N=NC(c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C19H18N4O3/c24-19-15-7-3-2-6-14(15)18(20-21-19)13-8-9-16(17(12-13)23(25)26)22-10-4-1-5-11-22/h2-3,6-9,12,18H,1,4-5,10-11H2
InChIKeyFSRQWZSESAGXMZ-UHFFFAOYSA-N
MW350.38 g/mol
LogP4.28
Rot. Bonds3

About 4-(3-nitro-4-piperidin-1-ylphenyl)-4H-phthalazin-1-one

4-(3-nitro-4-piperidin-1-ylphenyl)-4H-phthalazin-1-one (PubChem CID 78293405) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 4-(3-nitro-4-piperidin-1-ylphenyl)-4H-phthalazin-1-one.

Molecular Properties

Compound Name4-(3-nitro-4-piperidin-1-ylphenyl)-4H-phthalazin-1-one
PubChem CID78293405
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name4-(3-nitro-4-piperidin-1-ylphenyl)-4H-phthalazin-1-one
SMILESO=C1N=NC(c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C19H18N4O3/c24-19-15-7-3-2-6-14(15)18(20-21-19)13-8-9-16(17(12-13)23(25)26)22-10-4-1-5-11-22/h2-3,6-9,12,18H,1,4-5,10-11H2
InChIKeyFSRQWZSESAGXMZ-UHFFFAOYSA-N
XLogP4.28
TPSA88.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 54.28
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-[5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 136611537
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
1-nitro-4-piperidin-1-ylanthracene-9,10-dione
CID 2846999
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
ethane;1-(2-nitrophenyl)piperidine
CID 177332919
3-(2-ethoxyphenyl)-5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazole
CID 25255972
2-[4-(azepan-1-yl)-3-nitrophenyl]quinoxaline
CID 2913551
1-(2-nitro-4-phenoxyphenyl)pyrrolidine
CID 168515577
2-(3-nitro-4-piperidin-1-ylphenyl)-1,3-benzothiazole
CID 126199871
(4E)-2-(4-methylphenyl)-4-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 5336519
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitro-4-piperidin-1-ylphenyl)-4H-phthalazin-1-one?
The IUPAC name of 4-(3-nitro-4-piperidin-1-ylphenyl)-4H-phthalazin-1-one (CID 78293405) is 4-(3-nitro-4-piperidin-1-ylphenyl)-4H-phthalazin-1-one.
What is the SMILES notation for 4-(3-nitro-4-piperidin-1-ylphenyl)-4H-phthalazin-1-one?
The canonical SMILES for 4-(3-nitro-4-piperidin-1-ylphenyl)-4H-phthalazin-1-one is O=C1N=NC(c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c2ccccc21.
What is the InChIKey of 4-(3-nitro-4-piperidin-1-ylphenyl)-4H-phthalazin-1-one?
The InChIKey is FSRQWZSESAGXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c24-19-15-7-3-2-6-14(15)18(20-21-19)13-8-9-16(17(12-13)23(25)26)22-10-4-1-5-11-22/h2-3,6-9,12,18H,1,4-5,10-11H2.
What are the key properties of 4-(3-nitro-4-piperidin-1-ylphenyl)-4H-phthalazin-1-one?
4-(3-nitro-4-piperidin-1-ylphenyl)-4H-phthalazin-1-one has a molecular weight of 350.38 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitro-4-piperidin-1-ylphenyl)-4H-phthalazin-1-one is sourced from PubChem (CID 78293405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).