N'-acetyl-N'-[1-(3,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzohydrazide

C21H20N4O8 — CID 4022087

IUPACN'-acetyl-N'-[1-(3,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzohydrazide
SMILESCOc1cc(OC)cc(N2C(=O)CC(N(NC(=O)c3ccc([N+](=O)[O-])cc3)C(C)=O)C2=O)c1
InChIInChI=1S/C21H20N4O8/c1-12(26)24(22-20(28)13-4-6-14(7-5-13)25(30)31)18-11-19(27)23(21(18)29)15-8-16(32-2)10-17(9-15)33-3/h4-10,18H,11H2,1-3H3,(H,22,28)
InChIKeyNMZBNBBSWHDWIS-UHFFFAOYSA-N
MW456.41 g/mol
LogP1.44
Rot. Bonds6

About N'-acetyl-N'-[1-(3,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzohydrazide

N'-acetyl-N'-[1-(3,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzohydrazide (PubChem CID 4022087) has the molecular formula C21H20N4O8 and a molecular weight of 456.41 g/mol. Its IUPAC name is N'-acetyl-N'-[1-(3,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-acetyl-N'-[1-(3,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzohydrazide
PubChem CID4022087
Molecular FormulaC21H20N4O8
Molecular Weight456.41 g/mol
Exact Mass456.13
IUPAC NameN'-acetyl-N'-[1-(3,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzohydrazide
SMILESCOc1cc(OC)cc(N2C(=O)CC(N(NC(=O)c3ccc([N+](=O)[O-])cc3)C(C)=O)C2=O)c1
InChIInChI=1S/C21H20N4O8/c1-12(26)24(22-20(28)13-4-6-14(7-5-13)25(30)31)18-11-19(27)23(21(18)29)15-8-16(32-2)10-17(9-15)33-3/h4-10,18H,11H2,1-3H3,(H,22,28)
InChIKeyNMZBNBBSWHDWIS-UHFFFAOYSA-N
XLogP1.44
TPSA148.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.41
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N'-acetyl-N'-[1-(3,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide
CID 4558905
ethyl 4-[3-[acetyl-[(4-nitrobenzoyl)amino]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 4554369
N'-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N'-propanoylbenzohydrazide
CID 3969845
N'-acetyl-N'-[1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide
CID 5019234
N'-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N'-(4-methoxybenzoyl)-2-nitrobenzohydrazide
CID 4597658
N'-benzoyl-N'-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-nitrobenzohydrazide
CID 3294111
N'-acetyl-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide
CID 5100494
N'-benzoyl-4-methoxy-N'-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 3894788
2-fluoro-N'-(4-methoxybenzoyl)-N-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 3975852
N'-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N'-(2-methylbutanoyl)-2-nitrobenzohydrazide
CID 4528874
N'-(4-chlorobenzoyl)-N-[1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzohydrazide
CID 3406675
N'-benzoyl-N'-[1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 3255352

Frequently Asked Questions

What is the IUPAC name of N'-acetyl-N'-[1-(3,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzohydrazide?
The IUPAC name of N'-acetyl-N'-[1-(3,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzohydrazide (CID 4022087) is N'-acetyl-N'-[1-(3,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzohydrazide.
What is the SMILES notation for N'-acetyl-N'-[1-(3,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzohydrazide?
The canonical SMILES for N'-acetyl-N'-[1-(3,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzohydrazide is COc1cc(OC)cc(N2C(=O)CC(N(NC(=O)c3ccc([N+](=O)[O-])cc3)C(C)=O)C2=O)c1.
What is the InChIKey of N'-acetyl-N'-[1-(3,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzohydrazide?
The InChIKey is NMZBNBBSWHDWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O8/c1-12(26)24(22-20(28)13-4-6-14(7-5-13)25(30)31)18-11-19(27)23(21(18)29)15-8-16(32-2)10-17(9-15)33-3/h4-10,18H,11H2,1-3H3,(H,22,28).
What are the key properties of N'-acetyl-N'-[1-(3,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzohydrazide?
N'-acetyl-N'-[1-(3,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzohydrazide has a molecular weight of 456.41 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-acetyl-N'-[1-(3,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzohydrazide is sourced from PubChem (CID 4022087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).