4-(3-nitro-4-piperidin-1-ylphenyl)-2H-phthalazin-1-one

C19H18N4O3 — CID 2797516

IUPAC4-(3-nitro-4-piperidin-1-ylphenyl)-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c2ccccc12
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/h2-3,6-9,12H,1,4-5,10-11H2,(H,21,24)
InChIKeyZZVUHPJVOJWXPW-UHFFFAOYSA-N
MW350.38 g/mol
LogP3.49
Rot. Bonds3

About 4-(3-nitro-4-piperidin-1-ylphenyl)-2H-phthalazin-1-one

4-(3-nitro-4-piperidin-1-ylphenyl)-2H-phthalazin-1-one (PubChem CID 2797516) 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)-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(3-nitro-4-piperidin-1-ylphenyl)-2H-phthalazin-1-one
PubChem CID2797516
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name4-(3-nitro-4-piperidin-1-ylphenyl)-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c2ccccc12
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/h2-3,6-9,12H,1,4-5,10-11H2,(H,21,24)
InChIKeyZZVUHPJVOJWXPW-UHFFFAOYSA-N
XLogP3.49
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.49
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-nitro-4-piperidin-1-ylphenyl)-2H-phthalazin-1-one?
The IUPAC name of 4-(3-nitro-4-piperidin-1-ylphenyl)-2H-phthalazin-1-one (CID 2797516) is 4-(3-nitro-4-piperidin-1-ylphenyl)-2H-phthalazin-1-one.
What is the SMILES notation for 4-(3-nitro-4-piperidin-1-ylphenyl)-2H-phthalazin-1-one?
The canonical SMILES for 4-(3-nitro-4-piperidin-1-ylphenyl)-2H-phthalazin-1-one is O=c1[nH]nc(-c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c2ccccc12.
What is the InChIKey of 4-(3-nitro-4-piperidin-1-ylphenyl)-2H-phthalazin-1-one?
The InChIKey is ZZVUHPJVOJWXPW-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/h2-3,6-9,12H,1,4-5,10-11H2,(H,21,24).
What are the key properties of 4-(3-nitro-4-piperidin-1-ylphenyl)-2H-phthalazin-1-one?
4-(3-nitro-4-piperidin-1-ylphenyl)-2H-phthalazin-1-one has a molecular weight of 350.38 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitro-4-piperidin-1-ylphenyl)-2H-phthalazin-1-one is sourced from PubChem (CID 2797516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).