N-[(4-nitrophenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide

C16H12N4O4 — CID 52666788

IUPACN-[(4-nitrophenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(NCc1ccc([N+](=O)[O-])cc1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C16H12N4O4/c21-15-13-4-2-1-3-12(13)14(18-19-15)16(22)17-9-10-5-7-11(8-6-10)20(23)24/h1-8H,9H2,(H,17,22)(H,19,21)
InChIKeyXSPSWFULUVZMBQ-UHFFFAOYSA-N
MW324.30 g/mol
LogP1.76
Rot. Bonds4

About N-[(4-nitrophenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide

N-[(4-nitrophenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 52666788) has the molecular formula C16H12N4O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is N-[(4-nitrophenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-nitrophenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID52666788
Molecular FormulaC16H12N4O4
Molecular Weight324.30 g/mol
Exact Mass324.09
IUPAC NameN-[(4-nitrophenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(NCc1ccc([N+](=O)[O-])cc1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C16H12N4O4/c21-15-13-4-2-1-3-12(13)14(18-19-15)16(22)17-9-10-5-7-11(8-6-10)20(23)24/h1-8H,9H2,(H,17,22)(H,19,21)
InChIKeyXSPSWFULUVZMBQ-UHFFFAOYSA-N
XLogP1.76
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 51.76
H-Bond Donors ≤ 52
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

N-[[4-(methylsulfamoyl)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 55587037
N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 35837981
N-[[4-(methanesulfonamido)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 166185009
4-oxo-N-pent-4-ynyl-3H-phthalazine-1-carboxamide
CID 103708902
N-[(3-carbamoylphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 32636396
N-[(5-methylthiophen-2-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 60972041
N-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 83031398
2-iodo-N-[(4-nitrophenyl)methyl]benzamide
CID 47311873
4-(4-nitroanilino)-2H-phthalazin-1-one
CID 162514674
2-(1H-indazol-3-yl)-N-[(4-nitrophenyl)methyl]-1H-benzimidazole-4-carboxamide
CID 135750644
N-(4-ethylphenyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 756039
N-[(4-fluorophenyl)methyl]-4-nitrobenzamide
CID 1101313

Frequently Asked Questions

What is the IUPAC name of N-[(4-nitrophenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[(4-nitrophenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide (CID 52666788) is N-[(4-nitrophenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[(4-nitrophenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[(4-nitrophenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide is O=C(NCc1ccc([N+](=O)[O-])cc1)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[(4-nitrophenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is XSPSWFULUVZMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4/c21-15-13-4-2-1-3-12(13)14(18-19-15)16(22)17-9-10-5-7-11(8-6-10)20(23)24/h1-8H,9H2,(H,17,22)(H,19,21).
What are the key properties of N-[(4-nitrophenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide?
N-[(4-nitrophenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 324.30 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrophenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 52666788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).