[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-nitrobenzoate

C17H15F3N2O5 — CID 2571313

IUPAC[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-nitrobenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccccc2[N+](=O)[O-])c(C)n1CC(F)(F)F
InChIInChI=1S/C17H15F3N2O5/c1-10-7-13(11(2)21(10)9-17(18,19)20)15(23)8-27-16(24)12-5-3-4-6-14(12)22(25)26/h3-7H,8-9H2,1-2H3
InChIKeyJGLTULNIDOKPPG-UHFFFAOYSA-N
MW384.31 g/mol
LogP3.62
Rot. Bonds6

About [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-nitrobenzoate

[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-nitrobenzoate (PubChem CID 2571313) has the molecular formula C17H15F3N2O5 and a molecular weight of 384.31 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-nitrobenzoate
PubChem CID2571313
Molecular FormulaC17H15F3N2O5
Molecular Weight384.31 g/mol
Exact Mass384.09
IUPAC Name[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-nitrobenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccccc2[N+](=O)[O-])c(C)n1CC(F)(F)F
InChIInChI=1S/C17H15F3N2O5/c1-10-7-13(11(2)21(10)9-17(18,19)20)15(23)8-27-16(24)12-5-3-4-6-14(12)22(25)26/h3-7H,8-9H2,1-2H3
InChIKeyJGLTULNIDOKPPG-UHFFFAOYSA-N
XLogP3.62
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 53.62
H-Bond Donors ≤ 50
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

CID 9454677
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CID 9929654
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CID 23030191
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CID 23030294
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CID 57400425
CID 57400425
CID 57403124
CID 57403124
CID 2555172
CID 2555172
CID 3903422
CID 3903422
CID 4336826
CID 4336826
CID 16304931
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CID 24817865
CID 24817865
CID 2467391
CID 2467391

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-nitrobenzoate?
The IUPAC name of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-nitrobenzoate (CID 2571313) is [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-nitrobenzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-nitrobenzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-nitrobenzoate is Cc1cc(C(=O)COC(=O)c2ccccc2[N+](=O)[O-])c(C)n1CC(F)(F)F.
What is the InChIKey of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-nitrobenzoate?
The InChIKey is JGLTULNIDOKPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O5/c1-10-7-13(11(2)21(10)9-17(18,19)20)15(23)8-27-16(24)12-5-3-4-6-14(12)22(25)26/h3-7H,8-9H2,1-2H3.
What are the key properties of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-nitrobenzoate?
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-nitrobenzoate has a molecular weight of 384.31 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-nitrobenzoate is sourced from PubChem (CID 2571313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).