3-(2-bromo-3,4-difluoro-6-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

C12H8BrF2N3O5 — CID 168557414

IUPAC3-(2-bromo-3,4-difluoro-6-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2c([N+](=O)[O-])cc(F)c(F)c2Br)C(=O)N1CCO
InChIInChI=1S/C12H8BrF2N3O5/c13-9-10(15)5(14)3-7(18(22)23)11(9)16-6-4-8(20)17(1-2-19)12(6)21/h3-4,16,19H,1-2H2
InChIKeyMBIMOLPORWFRHZ-UHFFFAOYSA-N
MW392.11 g/mol
LogP1.29
Rot. Bonds5

About 3-(2-bromo-3,4-difluoro-6-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-(2-bromo-3,4-difluoro-6-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168557414) has the molecular formula C12H8BrF2N3O5 and a molecular weight of 392.11 g/mol. Its IUPAC name is 3-(2-bromo-3,4-difluoro-6-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2-bromo-3,4-difluoro-6-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168557414
Molecular FormulaC12H8BrF2N3O5
Molecular Weight392.11 g/mol
Exact Mass390.96
IUPAC Name3-(2-bromo-3,4-difluoro-6-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2c([N+](=O)[O-])cc(F)c(F)c2Br)C(=O)N1CCO
InChIInChI=1S/C12H8BrF2N3O5/c13-9-10(15)5(14)3-7(18(22)23)11(9)16-6-4-8(20)17(1-2-19)12(6)21/h3-4,16,19H,1-2H2
InChIKeyMBIMOLPORWFRHZ-UHFFFAOYSA-N
XLogP1.29
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.11
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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

3-(4,5-difluoro-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556844
3-(4-bromo-5-fluoro-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556290
3-[2-bromo-6-nitro-4-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556489
3-bromo-2,5-difluoro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile
CID 168559933
3-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559022
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-(4-bromo-3,5-difluoro-2-iodoanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558956
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
3-(4-bromo-3-iodo-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559021
3-(4-bromo-3-chloro-2-fluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557540

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-3,4-difluoro-6-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2-bromo-3,4-difluoro-6-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168557414) is 3-(2-bromo-3,4-difluoro-6-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2-bromo-3,4-difluoro-6-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2-bromo-3,4-difluoro-6-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C=C(Nc2c([N+](=O)[O-])cc(F)c(F)c2Br)C(=O)N1CCO.
What is the InChIKey of 3-(2-bromo-3,4-difluoro-6-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is MBIMOLPORWFRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF2N3O5/c13-9-10(15)5(14)3-7(18(22)23)11(9)16-6-4-8(20)17(1-2-19)12(6)21/h3-4,16,19H,1-2H2.
What are the key properties of 3-(2-bromo-3,4-difluoro-6-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-(2-bromo-3,4-difluoro-6-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 392.11 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-3,4-difluoro-6-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168557414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).