1-(4-chlorophenyl)pyrrole-2,5-dione;2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoic acid

C23H22ClN3O7 — CID 70201105

IUPAC1-(4-chlorophenyl)pyrrole-2,5-dione;2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoic acid
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2C(=O)O)CC(C)O1.O=C1C=CC(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C13H16N2O5.C10H6ClNO2/c1-8-6-14(7-9(2)20-8)12-4-3-10(15(18)19)5-11(12)13(16)17;11-7-1-3-8(4-2-7)12-9(13)5-6-10(12)14/h3-5,8-9H,6-7H2,1-2H3,(H,16,17);1-6H
InChIKeySDYWTPLDJIFQLS-UHFFFAOYSA-N
MW487.90 g/mol
LogP3.68
Rot. Bonds4

About 1-(4-chlorophenyl)pyrrole-2,5-dione;2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoic acid

1-(4-chlorophenyl)pyrrole-2,5-dione;2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoic acid (PubChem CID 70201105) has the molecular formula C23H22ClN3O7 and a molecular weight of 487.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)pyrrole-2,5-dione;2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)pyrrole-2,5-dione;2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoic acid
PubChem CID70201105
Molecular FormulaC23H22ClN3O7
Molecular Weight487.90 g/mol
Exact Mass487.11
IUPAC Name1-(4-chlorophenyl)pyrrole-2,5-dione;2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoic acid
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2C(=O)O)CC(C)O1.O=C1C=CC(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C13H16N2O5.C10H6ClNO2/c1-8-6-14(7-9(2)20-8)12-4-3-10(15(18)19)5-11(12)13(16)17;11-7-1-3-8(4-2-7)12-9(13)5-6-10(12)14/h3-5,8-9H,6-7H2,1-2H3,(H,16,17);1-6H
InChIKeySDYWTPLDJIFQLS-UHFFFAOYSA-N
XLogP3.68
TPSA130.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.90
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

2-(4-hydroxypiperidin-1-yl)-5-nitrobenzoic acid
CID 26597780
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-nitrobenzoic acid
CID 26598019
1-[4-[4-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 59793571
(2S,6R)-4-(2-ethyl-4-nitrophenyl)-2,6-dimethylmorpholine
CID 100804874
(2R,6R)-2,6-dimethyl-4-(4-nitrophenyl)morpholine
CID 7062388
2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzenesulfonamide
CID 78782987
(4-chlorophenyl)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methanone
CID 7067203
2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-5-nitrobenzonitrile
CID 102932795
1-(4-chloro-2-methylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542613
(2-amino-5-nitrophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 104890954
2-(4-methoxycarbonylpiperidin-1-yl)-5-nitrobenzoic acid
CID 91687161
2-[4-(4-chlorophenyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 17221369

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)pyrrole-2,5-dione;2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoic acid?
The IUPAC name of 1-(4-chlorophenyl)pyrrole-2,5-dione;2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoic acid (CID 70201105) is 1-(4-chlorophenyl)pyrrole-2,5-dione;2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoic acid.
What is the SMILES notation for 1-(4-chlorophenyl)pyrrole-2,5-dione;2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoic acid?
The canonical SMILES for 1-(4-chlorophenyl)pyrrole-2,5-dione;2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoic acid is CC1CN(c2ccc([N+](=O)[O-])cc2C(=O)O)CC(C)O1.O=C1C=CC(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)pyrrole-2,5-dione;2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoic acid?
The InChIKey is SDYWTPLDJIFQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5.C10H6ClNO2/c1-8-6-14(7-9(2)20-8)12-4-3-10(15(18)19)5-11(12)13(16)17;11-7-1-3-8(4-2-7)12-9(13)5-6-10(12)14/h3-5,8-9H,6-7H2,1-2H3,(H,16,17);1-6H.
What are the key properties of 1-(4-chlorophenyl)pyrrole-2,5-dione;2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoic acid?
1-(4-chlorophenyl)pyrrole-2,5-dione;2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoic acid has a molecular weight of 487.90 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)pyrrole-2,5-dione;2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoic acid is sourced from PubChem (CID 70201105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).