1-(2-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-nitrophenyl)pyrrole-2,5-dione

C19H16FN3O5 — CID 110542097

IUPAC1-(2-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCN(CCO)C1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccccc2F)C1=O
InChIInChI=1S/C19H16FN3O5/c1-21(10-11-24)17-16(12-6-8-13(9-7-12)23(27)28)18(25)22(19(17)26)15-5-3-2-4-14(15)20/h2-9,24H,10-11H2,1H3
InChIKeyDDVOLVCLBZWVAB-UHFFFAOYSA-N
MW385.35 g/mol
LogP1.94
Rot. Bonds6

About 1-(2-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-nitrophenyl)pyrrole-2,5-dione

1-(2-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110542097) has the molecular formula C19H16FN3O5 and a molecular weight of 385.35 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110542097
Molecular FormulaC19H16FN3O5
Molecular Weight385.35 g/mol
Exact Mass385.11
IUPAC Name1-(2-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCN(CCO)C1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccccc2F)C1=O
InChIInChI=1S/C19H16FN3O5/c1-21(10-11-24)17-16(12-6-8-13(9-7-12)23(27)28)18(25)22(19(17)26)15-5-3-2-4-14(15)20/h2-9,24H,10-11H2,1H3
InChIKeyDDVOLVCLBZWVAB-UHFFFAOYSA-N
XLogP1.94
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 51.94
H-Bond Donors ≤ 51
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-chlorophenyl)-1-(2-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110570518
3-[2-hydroxyethyl(methyl)amino]-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542433
1-(2-fluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542111
1-(2,4-difluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-phenylpyrrole-2,5-dione
CID 110562093
3-chloro-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110580703
3-(2,4-dimethylphenyl)-1-(2-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110579496
3-[2-hydroxyethyl(methyl)amino]-1-[(4-methylphenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541023
3-[2-hydroxyethyl(methyl)amino]-1-naphthalen-1-yl-4-phenylpyrrole-2,5-dione
CID 110561417
1-(2,5-dichlorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-phenylpyrrole-2,5-dione
CID 110562167
3-[benzyl(methyl)amino]-1-(3,4-difluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542781
1-(2,3-dichlorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-phenylpyrrole-2,5-dione
CID 110562231
3-(N-methylanilino)-1-(2-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542741

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110542097) is 1-(2-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-nitrophenyl)pyrrole-2,5-dione is CN(CCO)C1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccccc2F)C1=O.
What is the InChIKey of 1-(2-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is DDVOLVCLBZWVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O5/c1-21(10-11-24)17-16(12-6-8-13(9-7-12)23(27)28)18(25)22(19(17)26)15-5-3-2-4-14(15)20/h2-9,24H,10-11H2,1H3.
What are the key properties of 1-(2-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-(2-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 385.35 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110542097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).