[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate

C18H20N2O7 — CID 3899885

IUPAC[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c(C)n1CC1CCCO1
InChIInChI=1S/C18H20N2O7/c1-11-8-14(12(2)19(11)9-13-4-3-7-25-13)15(21)10-26-18(22)16-5-6-17(27-16)20(23)24/h5-6,8,13H,3-4,7,9-10H2,1-2H3
InChIKeyQBWWZYYOLUBZOJ-UHFFFAOYSA-N
MW376.37 g/mol
LogP2.82
Rot. Bonds7

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

[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate (PubChem CID 3899885) has the molecular formula C18H20N2O7 and a molecular weight of 376.37 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate
PubChem CID3899885
Molecular FormulaC18H20N2O7
Molecular Weight376.37 g/mol
Exact Mass376.13
IUPAC Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c(C)n1CC1CCCO1
InChIInChI=1S/C18H20N2O7/c1-11-8-14(12(2)19(11)9-13-4-3-7-25-13)15(21)10-26-18(22)16-5-6-17(27-16)20(23)24/h5-6,8,13H,3-4,7,9-10H2,1-2H3
InChIKeyQBWWZYYOLUBZOJ-UHFFFAOYSA-N
XLogP2.82
TPSA113.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.82
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-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate (CID 3899885) is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate is Cc1cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c(C)n1CC1CCCO1.
What is the InChIKey of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is QBWWZYYOLUBZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O7/c1-11-8-14(12(2)19(11)9-13-4-3-7-25-13)15(21)10-26-18(22)16-5-6-17(27-16)20(23)24/h5-6,8,13H,3-4,7,9-10H2,1-2H3.
What are the key properties of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 376.37 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 3899885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).