N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-4-nitrobenzamide

C24H20N4O4 — CID 1422228

IUPACN-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-4-nitrobenzamide
SMILESCc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H20N4O4/c1-15-7-8-17(22-20-5-3-4-6-21(20)24(30)27(2)26-22)13-18(15)14-25-23(29)16-9-11-19(12-10-16)28(31)32/h3-13H,14H2,1-2H3,(H,25,29)
InChIKeyZLIVOGMFTAMIMB-UHFFFAOYSA-N
MW428.45 g/mol
LogP3.75
Rot. Bonds5

About N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-4-nitrobenzamide

N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-4-nitrobenzamide (PubChem CID 1422228) has the molecular formula C24H20N4O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-4-nitrobenzamide
PubChem CID1422228
Molecular FormulaC24H20N4O4
Molecular Weight428.45 g/mol
Exact Mass428.15
IUPAC NameN-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-4-nitrobenzamide
SMILESCc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H20N4O4/c1-15-7-8-17(22-20-5-3-4-6-21(20)24(30)27(2)26-22)13-18(15)14-25-23(29)16-9-11-19(12-10-16)28(31)32/h3-13H,14H2,1-2H3,(H,25,29)
InChIKeyZLIVOGMFTAMIMB-UHFFFAOYSA-N
XLogP3.75
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[2-methoxy-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-4-methylbenzamide
CID 1298762
2-methoxy-N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]benzamide
CID 3659263
2-methyl-4-(4-nitrophenyl)phthalazin-1-one
CID 19957132
N-[(2,5-dimethylpyrazol-3-yl)methyl]-4-nitrobenzamide
CID 19294436
2-(3-methyl-4-oxophthalazin-1-yl)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9309082
N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]-4-nitrobenzamide
CID 121121235
2-methyl-4-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]phthalazin-1-one
CID 663051
3,5-dimethyl-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]benzamide
CID 90489923
4-fluoro-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]benzamide
CID 90489941
(E)-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 90490019
3-methyl-N'-(3-methyl-4-nitrobenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 3953032
N-[(3-methyl-4-oxophthalazin-1-yl)methyl]naphthalene-2-carboxamide
CID 90489965

Frequently Asked Questions

What is the IUPAC name of N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-4-nitrobenzamide?
The IUPAC name of N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-4-nitrobenzamide (CID 1422228) is N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-4-nitrobenzamide.
What is the SMILES notation for N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-4-nitrobenzamide?
The canonical SMILES for N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-4-nitrobenzamide is Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-4-nitrobenzamide?
The InChIKey is ZLIVOGMFTAMIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4/c1-15-7-8-17(22-20-5-3-4-6-21(20)24(30)27(2)26-22)13-18(15)14-25-23(29)16-9-11-19(12-10-16)28(31)32/h3-13H,14H2,1-2H3,(H,25,29).
What are the key properties of N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-4-nitrobenzamide?
N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-4-nitrobenzamide has a molecular weight of 428.45 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-4-nitrobenzamide is sourced from PubChem (CID 1422228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).