3-[3-(4-chlorophenoxy)-5-nitroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

C18H14ClN3O6 — CID 168559066

IUPAC3-[3-(4-chlorophenoxy)-5-nitroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc(Oc3ccc(Cl)cc3)cc([N+](=O)[O-])c2)C(=O)N1CCO
InChIInChI=1S/C18H14ClN3O6/c19-11-1-3-14(4-2-11)28-15-8-12(7-13(9-15)22(26)27)20-16-10-17(24)21(5-6-23)18(16)25/h1-4,7-10,20,23H,5-6H2
InChIKeyMMCNUNYVUHDNQK-UHFFFAOYSA-N
MW403.78 g/mol
LogP2.70
Rot. Bonds7

About 3-[3-(4-chlorophenoxy)-5-nitroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-[3-(4-chlorophenoxy)-5-nitroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168559066) has the molecular formula C18H14ClN3O6 and a molecular weight of 403.78 g/mol. Its IUPAC name is 3-[3-(4-chlorophenoxy)-5-nitroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[3-(4-chlorophenoxy)-5-nitroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168559066
Molecular FormulaC18H14ClN3O6
Molecular Weight403.78 g/mol
Exact Mass403.06
IUPAC Name3-[3-(4-chlorophenoxy)-5-nitroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc(Oc3ccc(Cl)cc3)cc([N+](=O)[O-])c2)C(=O)N1CCO
InChIInChI=1S/C18H14ClN3O6/c19-11-1-3-14(4-2-11)28-15-8-12(7-13(9-15)22(26)27)20-16-10-17(24)21(5-6-23)18(16)25/h1-4,7-10,20,23H,5-6H2
InChIKeyMMCNUNYVUHDNQK-UHFFFAOYSA-N
XLogP2.70
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.78
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-[3-(4-fluorophenoxy)-5-nitroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558264
3-(3-chloro-2-hydroxy-5-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558756
1-(2-hydroxyethyl)-3-(3-nitro-5-pyridin-2-ylsulfanylanilino)pyrrole-2,5-dione
CID 168559491
1-(2-hydroxyethyl)-3-(2-hydroxy-5-nitroanilino)pyrrole-2,5-dione
CID 168556017
1-(2-hydroxyethyl)-3-(2-methyl-5-nitroanilino)pyrrole-2,5-dione
CID 16647768
3-(5-chloro-2-phenoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556958
3-(2,5-dichloro-4-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559834
2-[3-(4-chlorophenoxy)-5-nitroanilino]ethene-1,1,2-tricarbonitrile
CID 168608688
3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556535
1-(2-hydroxyethyl)-3-(2,4,6-trichloroanilino)pyrrole-2,5-dione
CID 168555975
3-(3,4-difluoro-5-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559977
3-[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19490129

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenoxy)-5-nitroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[3-(4-chlorophenoxy)-5-nitroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168559066) is 3-[3-(4-chlorophenoxy)-5-nitroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[3-(4-chlorophenoxy)-5-nitroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[3-(4-chlorophenoxy)-5-nitroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C=C(Nc2cc(Oc3ccc(Cl)cc3)cc([N+](=O)[O-])c2)C(=O)N1CCO.
What is the InChIKey of 3-[3-(4-chlorophenoxy)-5-nitroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is MMCNUNYVUHDNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O6/c19-11-1-3-14(4-2-11)28-15-8-12(7-13(9-15)22(26)27)20-16-10-17(24)21(5-6-23)18(16)25/h1-4,7-10,20,23H,5-6H2.
What are the key properties of 3-[3-(4-chlorophenoxy)-5-nitroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[3-(4-chlorophenoxy)-5-nitroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 403.78 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenoxy)-5-nitroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168559066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).