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

C22H22N4O7 — CID 3322181

IUPACN'-[1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-nitro-N'-propanoylbenzohydrazide
SMILESCCC(=O)N(NC(=O)c1ccccc1[N+](=O)[O-])C1CC(=O)N(c2cc(C)ccc2OC)C1=O
InChIInChI=1S/C22H22N4O7/c1-4-19(27)25(23-21(29)14-7-5-6-8-15(14)26(31)32)17-12-20(28)24(22(17)30)16-11-13(2)9-10-18(16)33-3/h5-11,17H,4,12H2,1-3H3,(H,23,29)
InChIKeyOIOJMXHYJILOQG-UHFFFAOYSA-N
MW454.44 g/mol
LogP2.13
Rot. Bonds6

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

N'-[1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-nitro-N'-propanoylbenzohydrazide (PubChem CID 3322181) has the molecular formula C22H22N4O7 and a molecular weight of 454.44 g/mol. Its IUPAC name is N'-[1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-nitro-N'-propanoylbenzohydrazide.

Molecular Properties

Compound NameN'-[1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-nitro-N'-propanoylbenzohydrazide
PubChem CID3322181
Molecular FormulaC22H22N4O7
Molecular Weight454.44 g/mol
Exact Mass454.15
IUPAC NameN'-[1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-nitro-N'-propanoylbenzohydrazide
SMILESCCC(=O)N(NC(=O)c1ccccc1[N+](=O)[O-])C1CC(=O)N(c2cc(C)ccc2OC)C1=O
InChIInChI=1S/C22H22N4O7/c1-4-19(27)25(23-21(29)14-7-5-6-8-15(14)26(31)32)17-12-20(28)24(22(17)30)16-11-13(2)9-10-18(16)33-3/h5-11,17H,4,12H2,1-3H3,(H,23,29)
InChIKeyOIOJMXHYJILOQG-UHFFFAOYSA-N
XLogP2.13
TPSA139.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 52.13
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'-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N'-(2-methylbutanoyl)-2-nitrobenzohydrazide
CID 4528874
N'-benzoyl-N'-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-nitrobenzohydrazide
CID 3294111
N'-acetyl-N'-[1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2,2-diphenylacetohydrazide
CID 3749099
N'-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N'-(4-methoxybenzoyl)-2-nitrobenzohydrazide
CID 4597658
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-[1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N'-(2-phenoxyacetyl)but-2-enehydrazide
CID 3587139
N'-(4-chlorobenzoyl)-N'-[1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-4-carbohydrazide
CID 3983480
N-[1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N'-(2-thiophen-2-ylacetyl)benzohydrazide
CID 3350387
N-[1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N'-(2-phenoxyacetyl)propanehydrazide
CID 3584190
N'-benzoyl-2-chloro-N-[1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 3896161
4-ethoxy-3-methoxy-N'-(2-nitrobenzoyl)benzohydrazide
CID 25441159

Frequently Asked Questions

What is the IUPAC name of N'-[1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-nitro-N'-propanoylbenzohydrazide?
The IUPAC name of N'-[1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-nitro-N'-propanoylbenzohydrazide (CID 3322181) is N'-[1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-nitro-N'-propanoylbenzohydrazide.
What is the SMILES notation for N'-[1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-nitro-N'-propanoylbenzohydrazide?
The canonical SMILES for N'-[1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-nitro-N'-propanoylbenzohydrazide is CCC(=O)N(NC(=O)c1ccccc1[N+](=O)[O-])C1CC(=O)N(c2cc(C)ccc2OC)C1=O.
What is the InChIKey of N'-[1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-nitro-N'-propanoylbenzohydrazide?
The InChIKey is OIOJMXHYJILOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O7/c1-4-19(27)25(23-21(29)14-7-5-6-8-15(14)26(31)32)17-12-20(28)24(22(17)30)16-11-13(2)9-10-18(16)33-3/h5-11,17H,4,12H2,1-3H3,(H,23,29).
What are the key properties of N'-[1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-nitro-N'-propanoylbenzohydrazide?
N'-[1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-nitro-N'-propanoylbenzohydrazide has a molecular weight of 454.44 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-nitro-N'-propanoylbenzohydrazide is sourced from PubChem (CID 3322181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).