[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C14H12FN3O5 — CID 2629241

IUPAC[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12FN3O5/c1-17-6-2-3-11(17)14(20)23-8-13(19)16-9-4-5-10(15)12(7-9)18(21)22/h2-7H,8H2,1H3,(H,16,19)
InChIKeyNKGCSGKCQHILDD-UHFFFAOYSA-N
MW321.26 g/mol
LogP1.87
Rot. Bonds5

About [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 2629241) has the molecular formula C14H12FN3O5 and a molecular weight of 321.26 g/mol. Its IUPAC name is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID2629241
Molecular FormulaC14H12FN3O5
Molecular Weight321.26 g/mol
Exact Mass321.08
IUPAC Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12FN3O5/c1-17-6-2-3-11(17)14(20)23-8-13(19)16-9-4-5-10(15)12(7-9)18(21)22/h2-7H,8H2,1H3,(H,16,19)
InChIKeyNKGCSGKCQHILDD-UHFFFAOYSA-N
XLogP1.87
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 51.87
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 2629241) is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is NKGCSGKCQHILDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O5/c1-17-6-2-3-11(17)14(20)23-8-13(19)16-9-4-5-10(15)12(7-9)18(21)22/h2-7H,8H2,1H3,(H,16,19).
What are the key properties of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 321.26 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2629241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).