4-[(2-nitrophenyl)methyl]-2H-phthalazin-1-one

C15H11N3O3 — CID 122191896

IUPAC4-[(2-nitrophenyl)methyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2ccccc2[N+](=O)[O-])c2ccccc12
InChIInChI=1S/C15H11N3O3/c19-15-12-7-3-2-6-11(12)13(16-17-15)9-10-5-1-4-8-14(10)18(20)21/h1-8H,9H2,(H,17,19)
InChIKeyDUPQULMXUXUNRR-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.42
Rot. Bonds3

About 4-[(2-nitrophenyl)methyl]-2H-phthalazin-1-one

4-[(2-nitrophenyl)methyl]-2H-phthalazin-1-one (PubChem CID 122191896) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 4-[(2-nitrophenyl)methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[(2-nitrophenyl)methyl]-2H-phthalazin-1-one
PubChem CID122191896
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name4-[(2-nitrophenyl)methyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2ccccc2[N+](=O)[O-])c2ccccc12
InChIInChI=1S/C15H11N3O3/c19-15-12-7-3-2-6-11(12)13(16-17-15)9-10-5-1-4-8-14(10)18(20)21/h1-8H,9H2,(H,17,19)
InChIKeyDUPQULMXUXUNRR-UHFFFAOYSA-N
XLogP2.42
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N'-[(E)-(2-nitrophenyl)methylidene]benzohydrazide
CID 5332530
N'-(4-Nitrobenzylidene)benzohydrazide
CID 6861632
n'-(3-Nitrobenzylidene)benzohydrazide
CID 6861631
4-(3-amino-4-methylphenyl)-2H-phthalazin-1-one
CID 662720
LASSBio-1524
CID 52915756
2-nitro-N'-(5-isopropenyl-2-methyl-2-cyclohexen-1-ylidene)benzohydrazide
CID 5936243
4-[(2-aminophenyl)methyl]-2H-phthalazin-1-one
CID 66897267
N'-(3,4-dihydro-1(2H)-naphthalenylidene)-4-nitrobenzohydrazide
CID 5396807
N'-(3,4-dihydro-1(2H)-naphthalenylidene)-2-nitrobenzohydrazide
CID 5411815
N'-[(1E)-3,4-dihydronaphthalen-1(2H)-ylidene]-3-nitrobenzohydrazide
CID 5414502
N-[(E)-1-(4-nitrophenyl)ethylideneamino]-3-[(2E)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]benzamide
CID 9655141
N'-[(1E)-1-(4-Methyl-3-nitrophenyl)ethylidene]benzohydrazide
CID 9678897

Frequently Asked Questions

What is the IUPAC name of 4-[(2-nitrophenyl)methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[(2-nitrophenyl)methyl]-2H-phthalazin-1-one (CID 122191896) is 4-[(2-nitrophenyl)methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[(2-nitrophenyl)methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[(2-nitrophenyl)methyl]-2H-phthalazin-1-one is O=c1[nH]nc(Cc2ccccc2[N+](=O)[O-])c2ccccc12.
What is the InChIKey of 4-[(2-nitrophenyl)methyl]-2H-phthalazin-1-one?
The InChIKey is DUPQULMXUXUNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c19-15-12-7-3-2-6-11(12)13(16-17-15)9-10-5-1-4-8-14(10)18(20)21/h1-8H,9H2,(H,17,19).
What are the key properties of 4-[(2-nitrophenyl)methyl]-2H-phthalazin-1-one?
4-[(2-nitrophenyl)methyl]-2H-phthalazin-1-one has a molecular weight of 281.27 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-nitrophenyl)methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 122191896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).