methyl 4-(5-fluoro-2-methyl-4-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C15H16FN3O6 — CID 168561590

IUPACmethyl 4-(5-fluoro-2-methyl-4-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cc(F)c([N+](=O)[O-])cc2C)C(=O)N(CCO)C1
InChIInChI=1S/C15H16FN3O6/c1-8-5-12(19(23)24)10(16)6-11(8)17-13-9(15(22)25-2)7-18(3-4-20)14(13)21/h5-6,17,20H,3-4,7H2,1-2H3
InChIKeyZBFDNJAAISQCDF-UHFFFAOYSA-N
MW353.31 g/mol
LogP0.72
Rot. Bonds6

About methyl 4-(5-fluoro-2-methyl-4-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-(5-fluoro-2-methyl-4-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168561590) has the molecular formula C15H16FN3O6 and a molecular weight of 353.31 g/mol. Its IUPAC name is methyl 4-(5-fluoro-2-methyl-4-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(5-fluoro-2-methyl-4-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168561590
Molecular FormulaC15H16FN3O6
Molecular Weight353.31 g/mol
Exact Mass353.10
IUPAC Namemethyl 4-(5-fluoro-2-methyl-4-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cc(F)c([N+](=O)[O-])cc2C)C(=O)N(CCO)C1
InChIInChI=1S/C15H16FN3O6/c1-8-5-12(19(23)24)10(16)6-11(8)17-13-9(15(22)25-2)7-18(3-4-20)14(13)21/h5-6,17,20H,3-4,7H2,1-2H3
InChIKeyZBFDNJAAISQCDF-UHFFFAOYSA-N
XLogP0.72
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-fluoro-2-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560917
methyl 4-(5-fluoro-4-methyl-2-sulfanylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564643
methyl 4-(5-fluoro-2-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560918
methyl 4-(3-chloro-2,4-difluoro-6-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565326
methyl 4-(2,3-dimethyl-6-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562084
4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-3-nitrobenzenesulfonic acid
CID 168561653
methyl 1-(2-hydroxyethyl)-4-[(7-methyl-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565234
methyl 4-[2,6-dinitro-4-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562088
methyl 4-(3-fluoro-2,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562770
methyl 1-(2-hydroxyethyl)-4-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563617
methyl 4-(3-fluoro-5-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565624
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-fluoro-2-methyl-4-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(5-fluoro-2-methyl-4-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168561590) is methyl 4-(5-fluoro-2-methyl-4-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(5-fluoro-2-methyl-4-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(5-fluoro-2-methyl-4-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2cc(F)c([N+](=O)[O-])cc2C)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-(5-fluoro-2-methyl-4-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is ZBFDNJAAISQCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O6/c1-8-5-12(19(23)24)10(16)6-11(8)17-13-9(15(22)25-2)7-18(3-4-20)14(13)21/h5-6,17,20H,3-4,7H2,1-2H3.
What are the key properties of methyl 4-(5-fluoro-2-methyl-4-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-(5-fluoro-2-methyl-4-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 353.31 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-fluoro-2-methyl-4-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168561590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).