4-[3-(5-methylfuran-2-yl)-7-nitro-1-benzofuran-2-yl]butan-2-one

C17H15NO5 — CID 704781

IUPAC4-[3-(5-methylfuran-2-yl)-7-nitro-1-benzofuran-2-yl]butan-2-one
SMILESCC(=O)CCc1oc2c([N+](=O)[O-])cccc2c1-c1ccc(C)o1
InChIInChI=1S/C17H15NO5/c1-10(19)6-8-15-16(14-9-7-11(2)22-14)12-4-3-5-13(18(20)21)17(12)23-15/h3-5,7,9H,6,8H2,1-2H3
InChIKeyQJKSAUHVJSTFEV-UHFFFAOYSA-N
MW313.31 g/mol
LogP4.43
Rot. Bonds5

About 4-[3-(5-methylfuran-2-yl)-7-nitro-1-benzofuran-2-yl]butan-2-one

4-[3-(5-methylfuran-2-yl)-7-nitro-1-benzofuran-2-yl]butan-2-one (PubChem CID 704781) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 4-[3-(5-methylfuran-2-yl)-7-nitro-1-benzofuran-2-yl]butan-2-one.

Molecular Properties

Compound Name4-[3-(5-methylfuran-2-yl)-7-nitro-1-benzofuran-2-yl]butan-2-one
PubChem CID704781
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name4-[3-(5-methylfuran-2-yl)-7-nitro-1-benzofuran-2-yl]butan-2-one
SMILESCC(=O)CCc1oc2c([N+](=O)[O-])cccc2c1-c1ccc(C)o1
InChIInChI=1S/C17H15NO5/c1-10(19)6-8-15-16(14-9-7-11(2)22-14)12-4-3-5-13(18(20)21)17(12)23-15/h3-5,7,9H,6,8H2,1-2H3
InChIKeyQJKSAUHVJSTFEV-UHFFFAOYSA-N
XLogP4.43
TPSA86.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[3-(5-methylfuran-2-yl)-7-nitro-1-benzofuran-2-yl]butan-2-one?
The IUPAC name of 4-[3-(5-methylfuran-2-yl)-7-nitro-1-benzofuran-2-yl]butan-2-one (CID 704781) is 4-[3-(5-methylfuran-2-yl)-7-nitro-1-benzofuran-2-yl]butan-2-one.
What is the SMILES notation for 4-[3-(5-methylfuran-2-yl)-7-nitro-1-benzofuran-2-yl]butan-2-one?
The canonical SMILES for 4-[3-(5-methylfuran-2-yl)-7-nitro-1-benzofuran-2-yl]butan-2-one is CC(=O)CCc1oc2c([N+](=O)[O-])cccc2c1-c1ccc(C)o1.
What is the InChIKey of 4-[3-(5-methylfuran-2-yl)-7-nitro-1-benzofuran-2-yl]butan-2-one?
The InChIKey is QJKSAUHVJSTFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-10(19)6-8-15-16(14-9-7-11(2)22-14)12-4-3-5-13(18(20)21)17(12)23-15/h3-5,7,9H,6,8H2,1-2H3.
What are the key properties of 4-[3-(5-methylfuran-2-yl)-7-nitro-1-benzofuran-2-yl]butan-2-one?
4-[3-(5-methylfuran-2-yl)-7-nitro-1-benzofuran-2-yl]butan-2-one has a molecular weight of 313.31 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-methylfuran-2-yl)-7-nitro-1-benzofuran-2-yl]butan-2-one is sourced from PubChem (CID 704781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).