N'-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N'-propanoylbenzohydrazide

C21H20N4O7 — CID 3969845

IUPACN'-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N'-propanoylbenzohydrazide
SMILESCCC(=O)N(NC(=O)c1cccc([N+](=O)[O-])c1)C1CC(=O)N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C21H20N4O7/c1-3-18(26)24(22-20(28)13-5-4-6-15(11-13)25(30)31)17-12-19(27)23(21(17)29)14-7-9-16(32-2)10-8-14/h4-11,17H,3,12H2,1-2H3,(H,22,28)
InChIKeyJKDSNXNDEMVLER-UHFFFAOYSA-N
MW440.41 g/mol
LogP1.82
Rot. Bonds6

About N'-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N'-propanoylbenzohydrazide

N'-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N'-propanoylbenzohydrazide (PubChem CID 3969845) has the molecular formula C21H20N4O7 and a molecular weight of 440.41 g/mol. Its IUPAC name is N'-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N'-propanoylbenzohydrazide.

Molecular Properties

Compound NameN'-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N'-propanoylbenzohydrazide
PubChem CID3969845
Molecular FormulaC21H20N4O7
Molecular Weight440.41 g/mol
Exact Mass440.13
IUPAC NameN'-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N'-propanoylbenzohydrazide
SMILESCCC(=O)N(NC(=O)c1cccc([N+](=O)[O-])c1)C1CC(=O)N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C21H20N4O7/c1-3-18(26)24(22-20(28)13-5-4-6-15(11-13)25(30)31)17-12-19(27)23(21(17)29)14-7-9-16(32-2)10-8-14/h4-11,17H,3,12H2,1-2H3,(H,22,28)
InChIKeyJKDSNXNDEMVLER-UHFFFAOYSA-N
XLogP1.82
TPSA139.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N'-propanoylpyridine-3-carbohydrazide
CID 2002874
N'-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N'-propanoylnaphthalene-1-carbohydrazide
CID 5135838
N-cyclopentyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide
CID 23745291
N'-acetyl-N'-[1-(3,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzohydrazide
CID 4022087
N-butan-2-yl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide
CID 23745308
ethyl 4-[3-[acetyl-[(4-nitrobenzoyl)amino]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 4554369
3,4-dimethoxy-N'-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N'-[(2R)-2-methylbutanoyl]benzohydrazide
CID 27892722
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'-[1-(3-chloro-4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxy-N'-propanoylbenzohydrazide
CID 3983369
N'-benzoyl-4-methoxy-N'-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 3894788
N'-(4-chlorobenzoyl)-N-[1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzohydrazide
CID 3406675

Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N'-propanoylbenzohydrazide?
The IUPAC name of N'-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N'-propanoylbenzohydrazide (CID 3969845) is N'-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N'-propanoylbenzohydrazide.
What is the SMILES notation for N'-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N'-propanoylbenzohydrazide?
The canonical SMILES for N'-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N'-propanoylbenzohydrazide is CCC(=O)N(NC(=O)c1cccc([N+](=O)[O-])c1)C1CC(=O)N(c2ccc(OC)cc2)C1=O.
What is the InChIKey of N'-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N'-propanoylbenzohydrazide?
The InChIKey is JKDSNXNDEMVLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O7/c1-3-18(26)24(22-20(28)13-5-4-6-15(11-13)25(30)31)17-12-19(27)23(21(17)29)14-7-9-16(32-2)10-8-14/h4-11,17H,3,12H2,1-2H3,(H,22,28).
What are the key properties of N'-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N'-propanoylbenzohydrazide?
N'-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N'-propanoylbenzohydrazide has a molecular weight of 440.41 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N'-propanoylbenzohydrazide is sourced from PubChem (CID 3969845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).