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

C12H10ClN3O6 — CID 168558756

IUPAC3-(3-chloro-2-hydroxy-5-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc([N+](=O)[O-])cc(Cl)c2O)C(=O)N1CCO
InChIInChI=1S/C12H10ClN3O6/c13-7-3-6(16(21)22)4-8(11(7)19)14-9-5-10(18)15(1-2-17)12(9)20/h3-5,14,17,19H,1-2H2
InChIKeyUZMQGVSIQYHLII-UHFFFAOYSA-N
MW327.68 g/mol
LogP0.61
Rot. Bonds5

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

3-(3-chloro-2-hydroxy-5-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168558756) has the molecular formula C12H10ClN3O6 and a molecular weight of 327.68 g/mol. Its IUPAC name is 3-(3-chloro-2-hydroxy-5-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-chloro-2-hydroxy-5-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168558756
Molecular FormulaC12H10ClN3O6
Molecular Weight327.68 g/mol
Exact Mass327.03
IUPAC Name3-(3-chloro-2-hydroxy-5-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc([N+](=O)[O-])cc(Cl)c2O)C(=O)N1CCO
InChIInChI=1S/C12H10ClN3O6/c13-7-3-6(16(21)22)4-8(11(7)19)14-9-5-10(18)15(1-2-17)12(9)20/h3-5,14,17,19H,1-2H2
InChIKeyUZMQGVSIQYHLII-UHFFFAOYSA-N
XLogP0.61
TPSA133.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.68
LogP ≤ 50.61
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-hydroxy-5-nitroanilino)pyrrole-2,5-dione
CID 168556017
3-(2,5-dichloro-4-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559834
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-(4-chlorophenoxy)-5-nitroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559066
1-(2-hydroxyethyl)-3-(2,4,6-trichloroanilino)pyrrole-2,5-dione
CID 168555975
3-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559022
3-(2-benzoyl-4-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557055
3-(4-bromo-5-fluoro-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556290
3-[3-(4-fluorophenoxy)-5-nitroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558264
3-(4-bromo-3-iodo-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559021
2-chloro-6-(2,2-dimethylpropylamino)-4-nitrophenol
CID 19983648

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-hydroxy-5-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-chloro-2-hydroxy-5-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168558756) is 3-(3-chloro-2-hydroxy-5-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-chloro-2-hydroxy-5-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-chloro-2-hydroxy-5-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C=C(Nc2cc([N+](=O)[O-])cc(Cl)c2O)C(=O)N1CCO.
What is the InChIKey of 3-(3-chloro-2-hydroxy-5-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is UZMQGVSIQYHLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O6/c13-7-3-6(16(21)22)4-8(11(7)19)14-9-5-10(18)15(1-2-17)12(9)20/h3-5,14,17,19H,1-2H2.
What are the key properties of 3-(3-chloro-2-hydroxy-5-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-(3-chloro-2-hydroxy-5-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 327.68 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-hydroxy-5-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168558756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).