1-(2-hydroxyethyl)-3-(2-hydroxy-5-nitroanilino)pyrrole-2,5-dione

C12H11N3O6 — CID 168556017

IUPAC1-(2-hydroxyethyl)-3-(2-hydroxy-5-nitroanilino)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc([N+](=O)[O-])ccc2O)C(=O)N1CCO
InChIInChI=1S/C12H11N3O6/c16-4-3-14-11(18)6-9(12(14)19)13-8-5-7(15(20)21)1-2-10(8)17/h1-2,5-6,13,16-17H,3-4H2
InChIKeyOJUHYXFRTYUWSY-UHFFFAOYSA-N
MW293.23 g/mol
LogP-0.04
Rot. Bonds5

About 1-(2-hydroxyethyl)-3-(2-hydroxy-5-nitroanilino)pyrrole-2,5-dione

1-(2-hydroxyethyl)-3-(2-hydroxy-5-nitroanilino)pyrrole-2,5-dione (PubChem CID 168556017) has the molecular formula C12H11N3O6 and a molecular weight of 293.23 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-(2-hydroxy-5-nitroanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-(2-hydroxy-5-nitroanilino)pyrrole-2,5-dione
PubChem CID168556017
Molecular FormulaC12H11N3O6
Molecular Weight293.23 g/mol
Exact Mass293.06
IUPAC Name1-(2-hydroxyethyl)-3-(2-hydroxy-5-nitroanilino)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc([N+](=O)[O-])ccc2O)C(=O)N1CCO
InChIInChI=1S/C12H11N3O6/c16-4-3-14-11(18)6-9(12(14)19)13-8-5-7(15(20)21)1-2-10(8)17/h1-2,5-6,13,16-17H,3-4H2
InChIKeyOJUHYXFRTYUWSY-UHFFFAOYSA-N
XLogP-0.04
TPSA133.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.23
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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

1-(2-hydroxyethyl)-3-(2-methyl-5-nitroanilino)pyrrole-2,5-dione
CID 16647768
1-(2-hydroxyethyl)-3-[2-(methylamino)-5-nitroanilino]pyrrole-2,5-dione
CID 168559490
3-(3-chloro-2-hydroxy-5-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558756
3-(5-fluoro-2-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560656
3-(2-benzoyl-4-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557055
1-(2-hydroxyethyl)-3-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione
CID 168558389
N-[2-hydroxy-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide
CID 168558004
3-(4-bromo-3-iodo-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559021
1-(2-hydroxyethyl)-3-[(5-hydroxynaphthalen-1-yl)amino]pyrrole-2,5-dione
CID 168557850
3-[3-(4-chlorophenoxy)-5-nitroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559066
3-(2-fluoro-4-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556457
3-(2-bromo-4-nitroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 16647887

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-(2-hydroxy-5-nitroanilino)pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-(2-hydroxy-5-nitroanilino)pyrrole-2,5-dione (CID 168556017) is 1-(2-hydroxyethyl)-3-(2-hydroxy-5-nitroanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-(2-hydroxy-5-nitroanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-(2-hydroxy-5-nitroanilino)pyrrole-2,5-dione is O=C1C=C(Nc2cc([N+](=O)[O-])ccc2O)C(=O)N1CCO.
What is the InChIKey of 1-(2-hydroxyethyl)-3-(2-hydroxy-5-nitroanilino)pyrrole-2,5-dione?
The InChIKey is OJUHYXFRTYUWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O6/c16-4-3-14-11(18)6-9(12(14)19)13-8-5-7(15(20)21)1-2-10(8)17/h1-2,5-6,13,16-17H,3-4H2.
What are the key properties of 1-(2-hydroxyethyl)-3-(2-hydroxy-5-nitroanilino)pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-(2-hydroxy-5-nitroanilino)pyrrole-2,5-dione has a molecular weight of 293.23 g/mol, XLogP of -0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-(2-hydroxy-5-nitroanilino)pyrrole-2,5-dione is sourced from PubChem (CID 168556017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).