[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate

C19H16N2O6 — CID 2626732

IUPAC[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c(C)n1-c1ccccc1
InChIInChI=1S/C19H16N2O6/c1-12-10-15(13(2)20(12)14-6-4-3-5-7-14)16(22)11-26-19(23)17-8-9-18(27-17)21(24)25/h3-10H,11H2,1-2H3
InChIKeyGDGSNYZPVQHIIX-UHFFFAOYSA-N
MW368.35 g/mol
LogP3.64
Rot. Bonds6

About [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate

[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate (PubChem CID 2626732) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
PubChem CID2626732
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Name[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c(C)n1-c1ccccc1
InChIInChI=1S/C19H16N2O6/c1-12-10-15(13(2)20(12)14-6-4-3-5-7-14)16(22)11-26-19(23)17-8-9-18(27-17)21(24)25/h3-10H,11H2,1-2H3
InChIKeyGDGSNYZPVQHIIX-UHFFFAOYSA-N
XLogP3.64
TPSA104.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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

[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 3901142
[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454862
phenacyl 5-nitrofuran-2-carboxylate
CID 804298
[2-(2-chlorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454834
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 3495336
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 2628132
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 4802652
[3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate
CID 2406638
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1,3-dihydro-2-benzofuran-5-carboxylate
CID 71881431
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-nitrobenzoate
CID 2453249
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 4842219
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 16523381

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate (CID 2626732) is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate is Cc1cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c(C)n1-c1ccccc1.
What is the InChIKey of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is GDGSNYZPVQHIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6/c1-12-10-15(13(2)20(12)14-6-4-3-5-7-14)16(22)11-26-19(23)17-8-9-18(27-17)21(24)25/h3-10H,11H2,1-2H3.
What are the key properties of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 368.35 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2626732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).