2-methyl-4-(4-nitrophenyl)phthalazin-1-one

C15H11N3O3 — CID 19957132

IUPAC2-methyl-4-(4-nitrophenyl)phthalazin-1-one
SMILESCn1nc(-c2ccc([N+](=O)[O-])cc2)c2ccccc2c1=O
InChIInChI=1S/C15H11N3O3/c1-17-15(19)13-5-3-2-4-12(13)14(16-17)10-6-8-11(9-7-10)18(20)21/h2-9H,1H3
InChIKeyCVWJTBUSIFXEPC-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.51
Rot. Bonds2

About 2-methyl-4-(4-nitrophenyl)phthalazin-1-one

2-methyl-4-(4-nitrophenyl)phthalazin-1-one (PubChem CID 19957132) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-methyl-4-(4-nitrophenyl)phthalazin-1-one.

Molecular Properties

Compound Name2-methyl-4-(4-nitrophenyl)phthalazin-1-one
PubChem CID19957132
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name2-methyl-4-(4-nitrophenyl)phthalazin-1-one
SMILESCn1nc(-c2ccc([N+](=O)[O-])cc2)c2ccccc2c1=O
InChIInChI=1S/C15H11N3O3/c1-17-15(19)13-5-3-2-4-12(13)14(16-17)10-6-8-11(9-7-10)18(20)21/h2-9H,1H3
InChIKeyCVWJTBUSIFXEPC-UHFFFAOYSA-N
XLogP2.51
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.51
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

5-hydroxy-2-methyl-4-nitro-6-(4-nitrophenyl)pyridazin-3-one
CID 110273027
N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-4-nitrobenzamide
CID 1422228
4-[4-(4-nitrophenoxy)phenyl]-2-(4-nitrophenyl)phthalazin-1-one
CID 71358092
2-methyl-4-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]phthalazin-1-one
CID 2946311
3-(4-methylphenyl)-1-(4-nitrophenyl)indazole
CID 10215228
N-methyl-1-[4-(3-methyl-4-oxophthalazin-1-yl)phenyl]methanesulfonamide
CID 157040140
(E)-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 90490019
2-(3-methyl-4-oxophthalazin-1-yl)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9309082
(2-chloro-4-nitrophenyl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 8881593
1-methyl-2-(4-nitrophenyl)pyrazolo[5,1-a]isoquinoline
CID 134909172
2-methyl-6-(4-nitrophenyl)phenanthridine
CID 11995600
5-(4-tert-butylphenyl)-4-chloro-1-methyl-3-(4-nitrophenyl)pyrazole
CID 53235874

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-nitrophenyl)phthalazin-1-one?
The IUPAC name of 2-methyl-4-(4-nitrophenyl)phthalazin-1-one (CID 19957132) is 2-methyl-4-(4-nitrophenyl)phthalazin-1-one.
What is the SMILES notation for 2-methyl-4-(4-nitrophenyl)phthalazin-1-one?
The canonical SMILES for 2-methyl-4-(4-nitrophenyl)phthalazin-1-one is Cn1nc(-c2ccc([N+](=O)[O-])cc2)c2ccccc2c1=O.
What is the InChIKey of 2-methyl-4-(4-nitrophenyl)phthalazin-1-one?
The InChIKey is CVWJTBUSIFXEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c1-17-15(19)13-5-3-2-4-12(13)14(16-17)10-6-8-11(9-7-10)18(20)21/h2-9H,1H3.
What are the key properties of 2-methyl-4-(4-nitrophenyl)phthalazin-1-one?
2-methyl-4-(4-nitrophenyl)phthalazin-1-one has a molecular weight of 281.27 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-nitrophenyl)phthalazin-1-one is sourced from PubChem (CID 19957132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).