3-(1-nitropropyl)-3H-2-benzofuran-1-one

C11H11NO4 — CID 12901823

IUPAC3-(1-nitropropyl)-3H-2-benzofuran-1-one
SMILESCCC(C1OC(=O)c2ccccc21)[N+](=O)[O-]
InChIInChI=1S/C11H11NO4/c1-2-9(12(14)15)10-7-5-3-4-6-8(7)11(13)16-10/h3-6,9-10H,2H2,1H3
InChIKeyUWOSREJXKOOIBF-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.95
Rot. Bonds3

About 3-(1-nitropropyl)-3H-2-benzofuran-1-one

3-(1-nitropropyl)-3H-2-benzofuran-1-one (PubChem CID 12901823) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 3-(1-nitropropyl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(1-nitropropyl)-3H-2-benzofuran-1-one
PubChem CID12901823
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name3-(1-nitropropyl)-3H-2-benzofuran-1-one
SMILESCCC(C1OC(=O)c2ccccc21)[N+](=O)[O-]
InChIInChI=1S/C11H11NO4/c1-2-9(12(14)15)10-7-5-3-4-6-8(7)11(13)16-10/h3-6,9-10H,2H2,1H3
InChIKeyUWOSREJXKOOIBF-UHFFFAOYSA-N
XLogP1.95
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(1-nitropropyl)-3H-2-benzofuran-1-one?
The IUPAC name of 3-(1-nitropropyl)-3H-2-benzofuran-1-one (CID 12901823) is 3-(1-nitropropyl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(1-nitropropyl)-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(1-nitropropyl)-3H-2-benzofuran-1-one is CCC(C1OC(=O)c2ccccc21)[N+](=O)[O-].
What is the InChIKey of 3-(1-nitropropyl)-3H-2-benzofuran-1-one?
The InChIKey is UWOSREJXKOOIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-2-9(12(14)15)10-7-5-3-4-6-8(7)11(13)16-10/h3-6,9-10H,2H2,1H3.
What are the key properties of 3-(1-nitropropyl)-3H-2-benzofuran-1-one?
3-(1-nitropropyl)-3H-2-benzofuran-1-one has a molecular weight of 221.21 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-nitropropyl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 12901823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).