[2-(2-fluoroanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate

C14H12FN3O5 — CID 18102899

IUPAC[2-(2-fluoroanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCn1cc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1ccccc1F
InChIInChI=1S/C14H12FN3O5/c1-17-7-9(18(21)22)6-12(17)14(20)23-8-13(19)16-11-5-3-2-4-10(11)15/h2-7H,8H2,1H3,(H,16,19)
InChIKeyOGOFPHZWCJTQDI-UHFFFAOYSA-N
MW321.26 g/mol
LogP1.87
Rot. Bonds5

About [2-(2-fluoroanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate

[2-(2-fluoroanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate (PubChem CID 18102899) has the molecular formula C14H12FN3O5 and a molecular weight of 321.26 g/mol. Its IUPAC name is [2-(2-fluoroanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(2-fluoroanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
PubChem CID18102899
Molecular FormulaC14H12FN3O5
Molecular Weight321.26 g/mol
Exact Mass321.08
IUPAC Name[2-(2-fluoroanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCn1cc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1ccccc1F
InChIInChI=1S/C14H12FN3O5/c1-17-7-9(18(21)22)6-12(17)14(20)23-8-13(19)16-11-5-3-2-4-10(11)15/h2-7H,8H2,1H3,(H,16,19)
InChIKeyOGOFPHZWCJTQDI-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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Related Compounds

[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18102963
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18128468
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 27937906
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18102883
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103051
[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18128472
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 4141908
[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 24531354
[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103001
[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 24531382
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2428263
[2-(2-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 5127154

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate (CID 18102899) is [2-(2-fluoroanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate.
What is the SMILES notation for [2-(2-fluoroanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The canonical SMILES for [2-(2-fluoroanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate is Cn1cc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1ccccc1F.
What is the InChIKey of [2-(2-fluoroanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The InChIKey is OGOFPHZWCJTQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O5/c1-17-7-9(18(21)22)6-12(17)14(20)23-8-13(19)16-11-5-3-2-4-10(11)15/h2-7H,8H2,1H3,(H,16,19).
What are the key properties of [2-(2-fluoroanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
[2-(2-fluoroanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-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-(2-fluoroanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate is sourced from PubChem (CID 18102899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).