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

C17H13ClN4O5 — CID 5443187

IUPACN'-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-nitrobenzohydrazide
SMILESO=C(NN[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H13ClN4O5/c18-10-5-7-11(8-6-10)21-15(23)9-13(17(21)25)19-20-16(24)12-3-1-2-4-14(12)22(26)27/h1-8,13,19H,9H2,(H,20,24)/t13-/m0/s1
InChIKeyIAECATRMWBBERI-ZDUSSCGKSA-N
MW388.77 g/mol
LogP1.81
Rot. Bonds5

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

N'-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-nitrobenzohydrazide (PubChem CID 5443187) has the molecular formula C17H13ClN4O5 and a molecular weight of 388.77 g/mol. Its IUPAC name is N'-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-nitrobenzohydrazide
PubChem CID5443187
Molecular FormulaC17H13ClN4O5
Molecular Weight388.77 g/mol
Exact Mass388.06
IUPAC NameN'-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-nitrobenzohydrazide
SMILESO=C(NN[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H13ClN4O5/c18-10-5-7-11(8-6-10)21-15(23)9-13(17(21)25)19-20-16(24)12-3-1-2-4-14(12)22(26)27/h1-8,13,19H,9H2,(H,20,24)/t13-/m0/s1
InChIKeyIAECATRMWBBERI-ZDUSSCGKSA-N
XLogP1.81
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.77
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenoxyacetohydrazide
CID 3940606
2-hydroxy-N'-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 1213098
N'-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 2119938
(3R)-1-(4-chlorophenyl)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrrolidine-2,5-dione
CID 671547
3-hydroxy-N'-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]naphthalene-2-carbohydrazide
CID 2119946
N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-nitrobenzohydrazide
CID 17195557
4-[(3R)-3-[2-(4-hydroxybenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2447455
2,4-dichloro-N'-(2-nitrobenzoyl)benzohydrazide
CID 4507508
dimethyl 5-[(3S)-3-[2-(2,4-dichlorobenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate
CID 97047056
3-[3-(2-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43860735
N'-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N'-(4-methoxybenzoyl)-2-nitrobenzohydrazide
CID 4597658
4-[3-(4-chloroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 2851413

Frequently Asked Questions

What is the IUPAC name of N'-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-nitrobenzohydrazide?
The IUPAC name of N'-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-nitrobenzohydrazide (CID 5443187) is N'-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-nitrobenzohydrazide.
What is the SMILES notation for N'-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-nitrobenzohydrazide?
The canonical SMILES for N'-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-nitrobenzohydrazide is O=C(NN[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N'-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-nitrobenzohydrazide?
The InChIKey is IAECATRMWBBERI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H13ClN4O5/c18-10-5-7-11(8-6-10)21-15(23)9-13(17(21)25)19-20-16(24)12-3-1-2-4-14(12)22(26)27/h1-8,13,19H,9H2,(H,20,24)/t13-/m0/s1.
What are the key properties of N'-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-nitrobenzohydrazide?
N'-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-nitrobenzohydrazide has a molecular weight of 388.77 g/mol, XLogP of 1.81, 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)-2,5-dioxopyrrolidin-3-yl]-2-nitrobenzohydrazide is sourced from PubChem (CID 5443187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).