[2-(3-nitroanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate

C20H19N3O6 — CID 8731690

IUPAC[2-(3-nitroanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)c(C)n1Cc1ccco1
InChIInChI=1S/C20H19N3O6/c1-13-9-18(14(2)22(13)11-17-7-4-8-28-17)20(25)29-12-19(24)21-15-5-3-6-16(10-15)23(26)27/h3-10H,11-12H2,1-2H3,(H,21,24)
InChIKeyJFSIJLNASBQHDE-UHFFFAOYSA-N
MW397.39 g/mol
LogP3.45
Rot. Bonds7

About [2-(3-nitroanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate

[2-(3-nitroanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 8731690) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID8731690
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)c(C)n1Cc1ccco1
InChIInChI=1S/C20H19N3O6/c1-13-9-18(14(2)22(13)11-17-7-4-8-28-17)20(25)29-12-19(24)21-15-5-3-6-16(10-15)23(26)27/h3-10H,11-12H2,1-2H3,(H,21,24)
InChIKeyJFSIJLNASBQHDE-UHFFFAOYSA-N
XLogP3.45
TPSA116.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[2-(3,5-dimethylanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8731634
[2-(4-ethylanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8731544
[2-(2,6-diethylanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8731638
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631098
[2-(2-cyanoanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8731588
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8731572
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 55403360
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8731706
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2659446
[2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506640
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732198
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732435

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate (CID 8731690) is [2-(3-nitroanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)c(C)n1Cc1ccco1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is JFSIJLNASBQHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-13-9-18(14(2)22(13)11-17-7-4-8-28-17)20(25)29-12-19(24)21-15-5-3-6-16(10-15)23(26)27/h3-10H,11-12H2,1-2H3,(H,21,24).
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
[2-(3-nitroanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 397.39 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 8731690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).