N'-[(3S)-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-1,3-benzodioxole-5-carbohydrazide

C19H16ClN3O5 — CID 2492867

IUPACN'-[(3S)-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-1,3-benzodioxole-5-carbohydrazide
SMILESO=C(NN[C@H]1CC(=O)N(Cc2ccc(Cl)cc2)C1=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16ClN3O5/c20-13-4-1-11(2-5-13)9-23-17(24)8-14(19(23)26)21-22-18(25)12-3-6-15-16(7-12)28-10-27-15/h1-7,14,21H,8-10H2,(H,22,25)/t14-/m0/s1
InChIKeyXXCDXMJXDRJIHL-AWEZNQCLSA-N
MW401.81 g/mol
LogP1.63
Rot. Bonds5

About N'-[(3S)-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-1,3-benzodioxole-5-carbohydrazide

N'-[(3S)-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-1,3-benzodioxole-5-carbohydrazide (PubChem CID 2492867) has the molecular formula C19H16ClN3O5 and a molecular weight of 401.81 g/mol. Its IUPAC name is N'-[(3S)-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-1,3-benzodioxole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[(3S)-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-1,3-benzodioxole-5-carbohydrazide
PubChem CID2492867
Molecular FormulaC19H16ClN3O5
Molecular Weight401.81 g/mol
Exact Mass401.08
IUPAC NameN'-[(3S)-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-1,3-benzodioxole-5-carbohydrazide
SMILESO=C(NN[C@H]1CC(=O)N(Cc2ccc(Cl)cc2)C1=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16ClN3O5/c20-13-4-1-11(2-5-13)9-23-17(24)8-14(19(23)26)21-22-18(25)12-3-6-15-16(7-12)28-10-27-15/h1-7,14,21H,8-10H2,(H,22,25)/t14-/m0/s1
InChIKeyXXCDXMJXDRJIHL-AWEZNQCLSA-N
XLogP1.63
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.81
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[(3S)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1,3-benzodioxole-5-carbohydrazide
CID 2119914
N'-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-4-fluorobenzohydrazide
CID 2492890
N'-[2-(4-chlorophenyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 31727289
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
CID 17088646
(4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556848
N'-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 66508237
N'-(4-chloro-2-iodobenzoyl)-1,3-benzodioxole-5-carbohydrazide
CID 39714374
N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide
CID 4789099
N-(1,3-benzodioxol-5-yl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 27648532
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)benzamide
CID 4671263
N'-(2-chloro-4,5-difluorobenzoyl)-1,3-benzodioxole-5-carbohydrazide
CID 8890859
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431

Frequently Asked Questions

What is the IUPAC name of N'-[(3S)-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-1,3-benzodioxole-5-carbohydrazide?
The IUPAC name of N'-[(3S)-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-1,3-benzodioxole-5-carbohydrazide (CID 2492867) is N'-[(3S)-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-1,3-benzodioxole-5-carbohydrazide.
What is the SMILES notation for N'-[(3S)-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-1,3-benzodioxole-5-carbohydrazide?
The canonical SMILES for N'-[(3S)-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-1,3-benzodioxole-5-carbohydrazide is O=C(NN[C@H]1CC(=O)N(Cc2ccc(Cl)cc2)C1=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N'-[(3S)-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-1,3-benzodioxole-5-carbohydrazide?
The InChIKey is XXCDXMJXDRJIHL-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H16ClN3O5/c20-13-4-1-11(2-5-13)9-23-17(24)8-14(19(23)26)21-22-18(25)12-3-6-15-16(7-12)28-10-27-15/h1-7,14,21H,8-10H2,(H,22,25)/t14-/m0/s1.
What are the key properties of N'-[(3S)-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-1,3-benzodioxole-5-carbohydrazide?
N'-[(3S)-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-1,3-benzodioxole-5-carbohydrazide has a molecular weight of 401.81 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S)-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-1,3-benzodioxole-5-carbohydrazide is sourced from PubChem (CID 2492867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).