[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate

C16H18N2O7 — CID 2403674

IUPAC[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c1C
InChIInChI=1S/C16H18N2O7/c1-10-8-12(11(2)17(10)6-7-23-3)13(19)9-24-16(20)14-4-5-15(25-14)18(21)22/h4-5,8H,6-7,9H2,1-3H3
InChIKeyABBJXRFMSQIRLO-UHFFFAOYSA-N
MW350.33 g/mol
LogP2.29
Rot. Bonds8

About [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate

[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate (PubChem CID 2403674) has the molecular formula C16H18N2O7 and a molecular weight of 350.33 g/mol. Its IUPAC name is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate
PubChem CID2403674
Molecular FormulaC16H18N2O7
Molecular Weight350.33 g/mol
Exact Mass350.11
IUPAC Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c1C
InChIInChI=1S/C16H18N2O7/c1-10-8-12(11(2)17(10)6-7-23-3)13(19)9-24-16(20)14-4-5-15(25-14)18(21)22/h4-5,8H,6-7,9H2,1-3H3
InChIKeyABBJXRFMSQIRLO-UHFFFAOYSA-N
XLogP2.29
TPSA113.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate (CID 2403674) is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate is COCCn1c(C)cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c1C.
What is the InChIKey of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is ABBJXRFMSQIRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O7/c1-10-8-12(11(2)17(10)6-7-23-3)13(19)9-24-16(20)14-4-5-15(25-14)18(21)22/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 350.33 g/mol, XLogP of 2.29, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2403674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).