N-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide

C24H18N6O6 — CID 135616988

IUPACN-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
SMILESO=C(NC(C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O)c1n[nH]c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C24H18N6O6/c31-19-11-10-16(30(35)36)12-15(19)13-25-28-24(34)21(26-22(32)14-6-2-1-3-7-14)20-17-8-4-5-9-18(17)23(33)29-27-20/h1-13,21,31H,(H,26,32)(H,28,34)(H,29,33)/b25-13+
InChIKeyHWFDYCQGIDMMKF-DHRITJCHSA-N
MW486.44 g/mol
LogP2.16
Rot. Bonds7

About N-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide

N-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide (PubChem CID 135616988) has the molecular formula C24H18N6O6 and a molecular weight of 486.44 g/mol. Its IUPAC name is N-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
PubChem CID135616988
Molecular FormulaC24H18N6O6
Molecular Weight486.44 g/mol
Exact Mass486.13
IUPAC NameN-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
SMILESO=C(NC(C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O)c1n[nH]c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C24H18N6O6/c31-19-11-10-16(30(35)36)12-15(19)13-25-28-24(34)21(26-22(32)14-6-2-1-3-7-14)20-17-8-4-5-9-18(17)23(33)29-27-20/h1-13,21,31H,(H,26,32)(H,28,34)(H,29,33)/b25-13+
InChIKeyHWFDYCQGIDMMKF-DHRITJCHSA-N
XLogP2.16
TPSA179.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-hydroxy-5-nitrophenyl)methylidene]naphthalene-1-carbohydrazide
CID 135403159
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]naphthalene-1-carboxamide
CID 3336159
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(propanoylamino)benzamide
CID 4509211
N-[1-{[2-(4-hydroxybenzylidene)hydrazino]carbonyl}-2-(4-nitrophenyl)vinyl]benzamide
CID 135446673
N-{2-[(2E)-2-(2-hydroxybenzylidene)hydrazinyl]-2-oxo-1-(4-oxo-3,4-dihydrophthalazin-1-yl)ethyl}benzamide
CID 135401555
Benzoic acid, 4-((4-nitrobenzoyl)amino)-, ((2-hydroxyphenyl)methylene)hydrazide
CID 135568456
3-Fluoro-N-({N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}methyl)benzamide
CID 135479606
4-Fluoro-N-(3-{N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}phenyl)benzamide
CID 135957371
4-Fluoro-N-(4-{N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}phenyl)benzamide
CID 135957397
3-fluoro-N-[2-[2-[(5-hydroxy-2-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3441945
N-[(1E)-2-(3-hydroxy-6-nitrophenyl)-1-azavinyl]-2-[(3-fluorophenyl)carbonylami no]acetamide
CID 9620908
(Z)-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-(2-methyl-4-nitrophenoxy)imino-oxidoazanium
CID 117661647

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
The IUPAC name of N-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide (CID 135616988) is N-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide.
What is the SMILES notation for N-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
The canonical SMILES for N-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is O=C(NC(C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O)c1n[nH]c(=O)c2ccccc12)c1ccccc1.
What is the InChIKey of N-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
The InChIKey is HWFDYCQGIDMMKF-DHRITJCHSA-N. The full InChI is InChI=1S/C24H18N6O6/c31-19-11-10-16(30(35)36)12-15(19)13-25-28-24(34)21(26-22(32)14-6-2-1-3-7-14)20-17-8-4-5-9-18(17)23(33)29-27-20/h1-13,21,31H,(H,26,32)(H,28,34)(H,29,33)/b25-13+.
What are the key properties of N-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
N-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide has a molecular weight of 486.44 g/mol, XLogP of 2.16, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 135616988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).