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

C14H14FN3O6 — CID 168565624

IUPACmethyl 4-(3-fluoro-5-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cc(F)cc([N+](=O)[O-])c2)C(=O)N(CCO)C1
InChIInChI=1S/C14H14FN3O6/c1-24-14(21)11-7-17(2-3-19)13(20)12(11)16-9-4-8(15)5-10(6-9)18(22)23/h4-6,16,19H,2-3,7H2,1H3
InChIKeyLFMDAUDFCVQFGU-UHFFFAOYSA-N
MW339.28 g/mol
LogP0.41
Rot. Bonds6

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

methyl 4-(3-fluoro-5-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168565624) has the molecular formula C14H14FN3O6 and a molecular weight of 339.28 g/mol. Its IUPAC name is methyl 4-(3-fluoro-5-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-fluoro-5-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168565624
Molecular FormulaC14H14FN3O6
Molecular Weight339.28 g/mol
Exact Mass339.09
IUPAC Namemethyl 4-(3-fluoro-5-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cc(F)cc([N+](=O)[O-])c2)C(=O)N(CCO)C1
InChIInChI=1S/C14H14FN3O6/c1-24-14(21)11-7-17(2-3-19)13(20)12(11)16-9-4-8(15)5-10(6-9)18(22)23/h4-6,16,19H,2-3,7H2,1H3
InChIKeyLFMDAUDFCVQFGU-UHFFFAOYSA-N
XLogP0.41
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 50.41
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 1-(2-hydroxyethyl)-4-(4-nitroanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560937
methyl 4-(3-benzylsulfonyl-5-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562794
methyl 4-[3-(4-chlorophenyl)sulfanyl-5-nitroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565080
methyl 4-(4-fluoro-2-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560917
methyl 1-(2-hydroxyethyl)-4-[2-(methylamino)-4-nitroanilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562941
2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-3-iodo-5-nitrobenzoic acid
CID 168562257
methyl 4-(5-fluoro-2-methyl-4-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561590
methyl 4-[2,6-dinitro-4-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562088
methyl 4-(3-chloro-2,4-difluoro-6-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565326
methyl 4-(2-bromo-3,5-difluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562341
methyl 4-(3,5-dibromo-4-hydroxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561510
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-(3-fluoro-5-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(3-fluoro-5-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168565624) is methyl 4-(3-fluoro-5-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(3-fluoro-5-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(3-fluoro-5-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2cc(F)cc([N+](=O)[O-])c2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-(3-fluoro-5-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is LFMDAUDFCVQFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O6/c1-24-14(21)11-7-17(2-3-19)13(20)12(11)16-9-4-8(15)5-10(6-9)18(22)23/h4-6,16,19H,2-3,7H2,1H3.
What are the key properties of methyl 4-(3-fluoro-5-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-(3-fluoro-5-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 339.28 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-fluoro-5-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168565624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).