N'-[(3S)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1,3-benzodioxole-5-carbohydrazide

C19H16ClN3O5 — CID 2119914

IUPACN'-[(3S)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1,3-benzodioxole-5-carbohydrazide
SMILESCc1c(Cl)cccc1N1C(=O)C[C@H](NNC(=O)c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C19H16ClN3O5/c1-10-12(20)3-2-4-14(10)23-17(24)8-13(19(23)26)21-22-18(25)11-5-6-15-16(7-11)28-9-27-15/h2-7,13,21H,8-9H2,1H3,(H,22,25)/t13-/m0/s1
InChIKeyUUJVJRVIZVOPSX-ZDUSSCGKSA-N
MW401.81 g/mol
LogP1.94
Rot. Bonds4

About N'-[(3S)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1,3-benzodioxole-5-carbohydrazide

N'-[(3S)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1,3-benzodioxole-5-carbohydrazide (PubChem CID 2119914) has the molecular formula C19H16ClN3O5 and a molecular weight of 401.81 g/mol. Its IUPAC name is N'-[(3S)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1,3-benzodioxole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[(3S)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1,3-benzodioxole-5-carbohydrazide
PubChem CID2119914
Molecular FormulaC19H16ClN3O5
Molecular Weight401.81 g/mol
Exact Mass401.08
IUPAC NameN'-[(3S)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1,3-benzodioxole-5-carbohydrazide
SMILESCc1c(Cl)cccc1N1C(=O)C[C@H](NNC(=O)c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C19H16ClN3O5/c1-10-12(20)3-2-4-14(10)23-17(24)8-13(19(23)26)21-22-18(25)11-5-6-15-16(7-11)28-9-27-15/h2-7,13,21H,8-9H2,1H3,(H,22,25)/t13-/m0/s1
InChIKeyUUJVJRVIZVOPSX-ZDUSSCGKSA-N
XLogP1.94
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.81
LogP ≤ 51.94
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

3-[[[(3R)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 2119942
N'-[(3S)-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-1,3-benzodioxole-5-carbohydrazide
CID 2492867
N'-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 66508237
N'-[(3R)-1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-4-carbohydrazide
CID 929792
N'-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzohydrazide
CID 4972953
3,4-dimethoxy-N'-[(3R)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 2119915
N'-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzohydrazide
CID 7643515
N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzohydrazide
CID 4973642
N'-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 2119938
(3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 51935339
(3R)-3-(2-chloroanilino)-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione
CID 98187931
3-[3-(2-chloroanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid
CID 43844287

Frequently Asked Questions

What is the IUPAC name of N'-[(3S)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1,3-benzodioxole-5-carbohydrazide?
The IUPAC name of N'-[(3S)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1,3-benzodioxole-5-carbohydrazide (CID 2119914) is N'-[(3S)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1,3-benzodioxole-5-carbohydrazide.
What is the SMILES notation for N'-[(3S)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1,3-benzodioxole-5-carbohydrazide?
The canonical SMILES for N'-[(3S)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1,3-benzodioxole-5-carbohydrazide is Cc1c(Cl)cccc1N1C(=O)C[C@H](NNC(=O)c2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of N'-[(3S)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1,3-benzodioxole-5-carbohydrazide?
The InChIKey is UUJVJRVIZVOPSX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H16ClN3O5/c1-10-12(20)3-2-4-14(10)23-17(24)8-13(19(23)26)21-22-18(25)11-5-6-15-16(7-11)28-9-27-15/h2-7,13,21H,8-9H2,1H3,(H,22,25)/t13-/m0/s1.
What are the key properties of N'-[(3S)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1,3-benzodioxole-5-carbohydrazide?
N'-[(3S)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1,3-benzodioxole-5-carbohydrazide has a molecular weight of 401.81 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1,3-benzodioxole-5-carbohydrazide is sourced from PubChem (CID 2119914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).