N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-nitrobenzamide

C15H10N4O5 — CID 3993639

IUPACN-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-nitrobenzamide
SMILESO=C(Nc1cccc2c(=O)[nH][nH]c(=O)c12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H10N4O5/c20-13(8-4-6-9(7-5-8)19(23)24)16-11-3-1-2-10-12(11)15(22)18-17-14(10)21/h1-7H,(H,16,20)(H,17,21)(H,18,22)
InChIKeyFFDOVAVXVALKOZ-UHFFFAOYSA-N
MW326.27 g/mol
LogP1.38
Rot. Bonds3

About N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-nitrobenzamide

N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-nitrobenzamide (PubChem CID 3993639) has the molecular formula C15H10N4O5 and a molecular weight of 326.27 g/mol. Its IUPAC name is N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-nitrobenzamide
PubChem CID3993639
Molecular FormulaC15H10N4O5
Molecular Weight326.27 g/mol
Exact Mass326.07
IUPAC NameN-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-nitrobenzamide
SMILESO=C(Nc1cccc2c(=O)[nH][nH]c(=O)c12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H10N4O5/c20-13(8-4-6-9(7-5-8)19(23)24)16-11-3-1-2-10-12(11)15(22)18-17-14(10)21/h1-7H,(H,16,20)(H,17,21)(H,18,22)
InChIKeyFFDOVAVXVALKOZ-UHFFFAOYSA-N
XLogP1.38
TPSA137.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 51.38
H-Bond Donors ≤ 53
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-(2-acetamidophenyl)-4-nitrobenzamide
CID 3737317
N-(2-methyl-1,3-dioxoisoindol-4-yl)-4-nitrobenzamide
CID 23904747
4-nitro-N-[2-(4-oxo-3H-quinazolin-2-yl)phenyl]benzamide
CID 136739934
N-(2-formylphenyl)-4-nitrobenzamide
CID 142750157
2-methyl-3-[(4-nitrobenzoyl)amino]benzoic acid
CID 28671223
N-[2-(bromomethyl)phenyl]-4-nitrobenzamide
CID 114309682
4-chloro-N-[2-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]benzamide
CID 126001785
3-amino-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-1H-pyrazole-5-carboxamide
CID 64524610
N-(2,6-dinitrophenyl)-4-nitrobenzamide
CID 3089919
4-nitro-N-[6-[(4-nitrobenzoyl)amino]-2-pyridinyl]benzamide
CID 4320566
N-(5,8-dichloro-9,10-dioxoanthracen-1-yl)-4-nitrobenzamide
CID 3084759
methyl 2-hydroxy-3-[(4-nitrobenzoyl)amino]benzoate
CID 71425955

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-nitrobenzamide?
The IUPAC name of N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-nitrobenzamide (CID 3993639) is N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-nitrobenzamide.
What is the SMILES notation for N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-nitrobenzamide?
The canonical SMILES for N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-nitrobenzamide is O=C(Nc1cccc2c(=O)[nH][nH]c(=O)c12)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-nitrobenzamide?
The InChIKey is FFDOVAVXVALKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O5/c20-13(8-4-6-9(7-5-8)19(23)24)16-11-3-1-2-10-12(11)15(22)18-17-14(10)21/h1-7H,(H,16,20)(H,17,21)(H,18,22).
What are the key properties of N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-nitrobenzamide?
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-nitrobenzamide has a molecular weight of 326.27 g/mol, XLogP of 1.38, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-nitrobenzamide is sourced from PubChem (CID 3993639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).