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

C15H14FN3O5 — CID 18102963

IUPAC[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCC(OC(=O)c1cc([N+](=O)[O-])cn1C)C(=O)Nc1ccccc1F
InChIInChI=1S/C15H14FN3O5/c1-9(14(20)17-12-6-4-3-5-11(12)16)24-15(21)13-7-10(19(22)23)8-18(13)2/h3-9H,1-2H3,(H,17,20)
InChIKeyDZNMOMVFNFFWJM-UHFFFAOYSA-N
MW335.29 g/mol
LogP2.26
Rot. Bonds5

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

[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate (PubChem CID 18102963) has the molecular formula C15H14FN3O5 and a molecular weight of 335.29 g/mol. Its IUPAC name is [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
PubChem CID18102963
Molecular FormulaC15H14FN3O5
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC Name[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCC(OC(=O)c1cc([N+](=O)[O-])cn1C)C(=O)Nc1ccccc1F
InChIInChI=1S/C15H14FN3O5/c1-9(14(20)17-12-6-4-3-5-11(12)16)24-15(21)13-7-10(19(22)23)8-18(13)2/h3-9H,1-2H3,(H,17,20)
InChIKeyDZNMOMVFNFFWJM-UHFFFAOYSA-N
XLogP2.26
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 52.26
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-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 24531419
[2-(2-fluoroanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18102899
3-O-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 7778762
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate
CID 7990154
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103073
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103085
(2R)-2-(2-fluoro-4-nitrophenoxy)-N-(2-fluorophenyl)propanamide
CID 94535804
[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103084
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8629846
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7257368
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] benzoate
CID 2516964
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 7284581

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate?
The IUPAC name of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate (CID 18102963) is [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate.
What is the SMILES notation for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate?
The canonical SMILES for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate is CC(OC(=O)c1cc([N+](=O)[O-])cn1C)C(=O)Nc1ccccc1F.
What is the InChIKey of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate?
The InChIKey is DZNMOMVFNFFWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O5/c1-9(14(20)17-12-6-4-3-5-11(12)16)24-15(21)13-7-10(19(22)23)8-18(13)2/h3-9H,1-2H3,(H,17,20).
What are the key properties of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate?
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate has a molecular weight of 335.29 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate is sourced from PubChem (CID 18102963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).