3-(4,5-difluoro-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

C12H9F2N3O5 — CID 168556844

IUPAC3-(4,5-difluoro-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc(F)c(F)cc2[N+](=O)[O-])C(=O)N1CCO
InChIInChI=1S/C12H9F2N3O5/c13-6-3-8(10(17(21)22)4-7(6)14)15-9-5-11(19)16(1-2-18)12(9)20/h3-5,15,18H,1-2H2
InChIKeySIYYKPHFONHEKS-UHFFFAOYSA-N
MW313.22 g/mol
LogP0.53
Rot. Bonds5

About 3-(4,5-difluoro-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-(4,5-difluoro-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168556844) has the molecular formula C12H9F2N3O5 and a molecular weight of 313.22 g/mol. Its IUPAC name is 3-(4,5-difluoro-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4,5-difluoro-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168556844
Molecular FormulaC12H9F2N3O5
Molecular Weight313.22 g/mol
Exact Mass313.05
IUPAC Name3-(4,5-difluoro-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc(F)c(F)cc2[N+](=O)[O-])C(=O)N1CCO
InChIInChI=1S/C12H9F2N3O5/c13-6-3-8(10(17(21)22)4-7(6)14)15-9-5-11(19)16(1-2-18)12(9)20/h3-5,15,18H,1-2H2
InChIKeySIYYKPHFONHEKS-UHFFFAOYSA-N
XLogP0.53
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 50.53
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-(4-bromo-5-fluoro-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556290
3-(2-bromo-3,4-difluoro-6-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557414
3-(2,5-dichloro-4-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559834
3-(2-fluoro-4-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556457
1-(2-hydroxyethyl)-3-[2-(methylamino)-5-nitroanilino]pyrrole-2,5-dione
CID 168559490
1-(2-hydroxyethyl)-3-(2-hydroxy-5-nitroanilino)pyrrole-2,5-dione
CID 168556017
3-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559022
3-(3-chloro-2-hydroxy-5-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558756
3-(2-chloro-6-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556270
ethyl N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-nitrophenyl]carbamate
CID 168559946
3-(4-bromo-3,5-difluoro-2-iodoanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558956
3-(4-bromo-3-iodo-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559021

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-difluoro-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4,5-difluoro-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168556844) is 3-(4,5-difluoro-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4,5-difluoro-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4,5-difluoro-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C=C(Nc2cc(F)c(F)cc2[N+](=O)[O-])C(=O)N1CCO.
What is the InChIKey of 3-(4,5-difluoro-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is SIYYKPHFONHEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3O5/c13-6-3-8(10(17(21)22)4-7(6)14)15-9-5-11(19)16(1-2-18)12(9)20/h3-5,15,18H,1-2H2.
What are the key properties of 3-(4,5-difluoro-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-(4,5-difluoro-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 313.22 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-difluoro-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168556844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).