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

C18H16N4O3 — CID 2945545

IUPAC4-(3-nitro-4-pyrrolidin-1-ylphenyl)-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c2ccccc12
InChIInChI=1S/C18H16N4O3/c23-18-14-6-2-1-5-13(14)17(19-20-18)12-7-8-15(16(11-12)22(24)25)21-9-3-4-10-21/h1-2,5-8,11H,3-4,9-10H2,(H,20,23)
InChIKeyFPCLJERZGAKAAX-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.10
Rot. Bonds3

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

4-(3-nitro-4-pyrrolidin-1-ylphenyl)-2H-phthalazin-1-one (PubChem CID 2945545) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 4-(3-nitro-4-pyrrolidin-1-ylphenyl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(3-nitro-4-pyrrolidin-1-ylphenyl)-2H-phthalazin-1-one
PubChem CID2945545
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name4-(3-nitro-4-pyrrolidin-1-ylphenyl)-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c2ccccc12
InChIInChI=1S/C18H16N4O3/c23-18-14-6-2-1-5-13(14)17(19-20-18)12-7-8-15(16(11-12)22(24)25)21-9-3-4-10-21/h1-2,5-8,11H,3-4,9-10H2,(H,20,23)
InChIKeyFPCLJERZGAKAAX-UHFFFAOYSA-N
XLogP3.10
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.10
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-pyrrolidin-1-ylphenyl)-2H-phthalazin-1-one?
The IUPAC name of 4-(3-nitro-4-pyrrolidin-1-ylphenyl)-2H-phthalazin-1-one (CID 2945545) is 4-(3-nitro-4-pyrrolidin-1-ylphenyl)-2H-phthalazin-1-one.
What is the SMILES notation for 4-(3-nitro-4-pyrrolidin-1-ylphenyl)-2H-phthalazin-1-one?
The canonical SMILES for 4-(3-nitro-4-pyrrolidin-1-ylphenyl)-2H-phthalazin-1-one is O=c1[nH]nc(-c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c2ccccc12.
What is the InChIKey of 4-(3-nitro-4-pyrrolidin-1-ylphenyl)-2H-phthalazin-1-one?
The InChIKey is FPCLJERZGAKAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c23-18-14-6-2-1-5-13(14)17(19-20-18)12-7-8-15(16(11-12)22(24)25)21-9-3-4-10-21/h1-2,5-8,11H,3-4,9-10H2,(H,20,23).
What are the key properties of 4-(3-nitro-4-pyrrolidin-1-ylphenyl)-2H-phthalazin-1-one?
4-(3-nitro-4-pyrrolidin-1-ylphenyl)-2H-phthalazin-1-one has a molecular weight of 336.35 g/mol, XLogP of 3.10, 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-pyrrolidin-1-ylphenyl)-2H-phthalazin-1-one is sourced from PubChem (CID 2945545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).