4-[1-[(4-fluorophenyl)methyl]-4-nitropyrrol-2-yl]-2,4-dioxobutanoic acid

C15H11FN2O6 — CID 18363519

IUPAC4-[1-[(4-fluorophenyl)methyl]-4-nitropyrrol-2-yl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cc([N+](=O)[O-])cn1Cc1ccc(F)cc1
InChIInChI=1S/C15H11FN2O6/c16-10-3-1-9(2-4-10)7-17-8-11(18(23)24)5-12(17)13(19)6-14(20)15(21)22/h1-5,8H,6-7H2,(H,21,22)
InChIKeyHWPMKGPOYGVKAT-UHFFFAOYSA-N
MW334.26 g/mol
LogP1.81
Rot. Bonds7

About 4-[1-[(4-fluorophenyl)methyl]-4-nitropyrrol-2-yl]-2,4-dioxobutanoic acid

4-[1-[(4-fluorophenyl)methyl]-4-nitropyrrol-2-yl]-2,4-dioxobutanoic acid (PubChem CID 18363519) has the molecular formula C15H11FN2O6 and a molecular weight of 334.26 g/mol. Its IUPAC name is 4-[1-[(4-fluorophenyl)methyl]-4-nitropyrrol-2-yl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[1-[(4-fluorophenyl)methyl]-4-nitropyrrol-2-yl]-2,4-dioxobutanoic acid
PubChem CID18363519
Molecular FormulaC15H11FN2O6
Molecular Weight334.26 g/mol
Exact Mass334.06
IUPAC Name4-[1-[(4-fluorophenyl)methyl]-4-nitropyrrol-2-yl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cc([N+](=O)[O-])cn1Cc1ccc(F)cc1
InChIInChI=1S/C15H11FN2O6/c16-10-3-1-9(2-4-10)7-17-8-11(18(23)24)5-12(17)13(19)6-14(20)15(21)22/h1-5,8H,6-7H2,(H,21,22)
InChIKeyHWPMKGPOYGVKAT-UHFFFAOYSA-N
XLogP1.81
TPSA119.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[(4-fluorophenyl)methyl]-4-iodopyrrol-2-yl]-2,4-dioxobutanoic acid
CID 510815
3-bromo-1-[(4-fluorophenyl)methyl]-5-nitropyridin-2-one
CID 75381210
1-[(2-chloro-4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61292950
4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2,4-dioxobutanoic acid
CID 11554026
4-[5-[(4-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid
CID 20696845
1-[(3-methylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61293133
4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 84570725
N-[1-[(4-fluorophenyl)methyl]-5-(3-oxobutanoyl)pyrrol-3-yl]methanesulfonamide
CID 20696859
2-(4-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;oxalic acid
CID 17367876
5-nitro-1-[(4-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 36991794
4-[5-[(4-fluorophenyl)methyl]-1-methylpyrrol-2-yl]-2,4-dioxobutanoic acid
CID 18363481
1-[(3-fluoro-5-nitrophenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 115980740

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-fluorophenyl)methyl]-4-nitropyrrol-2-yl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[1-[(4-fluorophenyl)methyl]-4-nitropyrrol-2-yl]-2,4-dioxobutanoic acid (CID 18363519) is 4-[1-[(4-fluorophenyl)methyl]-4-nitropyrrol-2-yl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[1-[(4-fluorophenyl)methyl]-4-nitropyrrol-2-yl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[1-[(4-fluorophenyl)methyl]-4-nitropyrrol-2-yl]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)c1cc([N+](=O)[O-])cn1Cc1ccc(F)cc1.
What is the InChIKey of 4-[1-[(4-fluorophenyl)methyl]-4-nitropyrrol-2-yl]-2,4-dioxobutanoic acid?
The InChIKey is HWPMKGPOYGVKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O6/c16-10-3-1-9(2-4-10)7-17-8-11(18(23)24)5-12(17)13(19)6-14(20)15(21)22/h1-5,8H,6-7H2,(H,21,22).
What are the key properties of 4-[1-[(4-fluorophenyl)methyl]-4-nitropyrrol-2-yl]-2,4-dioxobutanoic acid?
4-[1-[(4-fluorophenyl)methyl]-4-nitropyrrol-2-yl]-2,4-dioxobutanoic acid has a molecular weight of 334.26 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-fluorophenyl)methyl]-4-nitropyrrol-2-yl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 18363519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).