3-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

C13H9ClF3N3O5 — CID 168559022

IUPAC3-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2c(Cl)cc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)N1CCO
InChIInChI=1S/C13H9ClF3N3O5/c14-7-3-6(13(15,16)17)4-9(20(24)25)11(7)18-8-5-10(22)19(1-2-21)12(8)23/h3-5,18,21H,1-2H2
InChIKeyQCANKJMWGUVPMS-UHFFFAOYSA-N
MW379.68 g/mol
LogP1.92
Rot. Bonds5

About 3-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168559022) has the molecular formula C13H9ClF3N3O5 and a molecular weight of 379.68 g/mol. Its IUPAC name is 3-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168559022
Molecular FormulaC13H9ClF3N3O5
Molecular Weight379.68 g/mol
Exact Mass379.02
IUPAC Name3-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2c(Cl)cc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)N1CCO
InChIInChI=1S/C13H9ClF3N3O5/c14-7-3-6(13(15,16)17)4-9(20(24)25)11(7)18-8-5-10(22)19(1-2-21)12(8)23/h3-5,18,21H,1-2H2
InChIKeyQCANKJMWGUVPMS-UHFFFAOYSA-N
XLogP1.92
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.68
LogP ≤ 51.92
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

3-(2-chloro-6-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556270
3-(2,5-dichloro-4-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559834
3-[2-bromo-6-nitro-4-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556489
1-(2-hydroxyethyl)-3-(2,4,6-trichloroanilino)pyrrole-2,5-dione
CID 168555975
3-(4,5-difluoro-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556844
3-[4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559584
3-(3-chloro-2-hydroxy-5-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558756
3-(4-bromo-5-fluoro-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556290
3-[2,5-dichloro-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560593
N-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 134828491
6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylbenzoic acid
CID 168560083
1-(2-hydroxyethyl)-3-[3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 168559562

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168559022) is 3-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C=C(Nc2c(Cl)cc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)N1CCO.
What is the InChIKey of 3-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is QCANKJMWGUVPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N3O5/c14-7-3-6(13(15,16)17)4-9(20(24)25)11(7)18-8-5-10(22)19(1-2-21)12(8)23/h3-5,18,21H,1-2H2.
What are the key properties of 3-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 379.68 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168559022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).