N'-acetyl-2-chloro-N'-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide

C20H18ClN3O4 — CID 2982831

IUPACN'-acetyl-2-chloro-N'-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
SMILESCC(=O)N(NC(=O)c1ccccc1Cl)C1CC(=O)N(c2ccc(C)cc2)C1=O
InChIInChI=1S/C20H18ClN3O4/c1-12-7-9-14(10-8-12)23-18(26)11-17(20(23)28)24(13(2)25)22-19(27)15-5-3-4-6-16(15)21/h3-10,17H,11H2,1-2H3,(H,22,27)
InChIKeySAGKLNSSYNPQDW-UHFFFAOYSA-N
MW399.83 g/mol
LogP2.47
Rot. Bonds3

About N'-acetyl-2-chloro-N'-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide

N'-acetyl-2-chloro-N'-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide (PubChem CID 2982831) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is N'-acetyl-2-chloro-N'-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide.

Molecular Properties

Compound NameN'-acetyl-2-chloro-N'-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
PubChem CID2982831
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC NameN'-acetyl-2-chloro-N'-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
SMILESCC(=O)N(NC(=O)c1ccccc1Cl)C1CC(=O)N(c2ccc(C)cc2)C1=O
InChIInChI=1S/C20H18ClN3O4/c1-12-7-9-14(10-8-12)23-18(26)11-17(20(23)28)24(13(2)25)22-19(27)15-5-3-4-6-16(15)21/h3-10,17H,11H2,1-2H3,(H,22,27)
InChIKeySAGKLNSSYNPQDW-UHFFFAOYSA-N
XLogP2.47
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-acetyl-2-chloro-N'-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide?
The IUPAC name of N'-acetyl-2-chloro-N'-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide (CID 2982831) is N'-acetyl-2-chloro-N'-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide.
What is the SMILES notation for N'-acetyl-2-chloro-N'-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide?
The canonical SMILES for N'-acetyl-2-chloro-N'-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide is CC(=O)N(NC(=O)c1ccccc1Cl)C1CC(=O)N(c2ccc(C)cc2)C1=O.
What is the InChIKey of N'-acetyl-2-chloro-N'-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide?
The InChIKey is SAGKLNSSYNPQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-12-7-9-14(10-8-12)23-18(26)11-17(20(23)28)24(13(2)25)22-19(27)15-5-3-4-6-16(15)21/h3-10,17H,11H2,1-2H3,(H,22,27).
What are the key properties of N'-acetyl-2-chloro-N'-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide?
N'-acetyl-2-chloro-N'-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide has a molecular weight of 399.83 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-acetyl-2-chloro-N'-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide is sourced from PubChem (CID 2982831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).