3-(2-nitro-3-phenyl-3H-1-benzofuran-2-yl)propanoic acid

C17H15NO5 — CID 70609082

IUPAC3-(2-nitro-3-phenyl-3H-1-benzofuran-2-yl)propanoic acid
SMILESO=C(O)CCC1([N+](=O)[O-])Oc2ccccc2C1c1ccccc1
InChIInChI=1S/C17H15NO5/c19-15(20)10-11-17(18(21)22)16(12-6-2-1-3-7-12)13-8-4-5-9-14(13)23-17/h1-9,16H,10-11H2,(H,19,20)
InChIKeyPEDBJRVYZLCZRD-UHFFFAOYSA-N
MW313.31 g/mol
LogP3.05
Rot. Bonds5

About 3-(2-nitro-3-phenyl-3H-1-benzofuran-2-yl)propanoic acid

3-(2-nitro-3-phenyl-3H-1-benzofuran-2-yl)propanoic acid (PubChem CID 70609082) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 3-(2-nitro-3-phenyl-3H-1-benzofuran-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-nitro-3-phenyl-3H-1-benzofuran-2-yl)propanoic acid
PubChem CID70609082
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name3-(2-nitro-3-phenyl-3H-1-benzofuran-2-yl)propanoic acid
SMILESO=C(O)CCC1([N+](=O)[O-])Oc2ccccc2C1c1ccccc1
InChIInChI=1S/C17H15NO5/c19-15(20)10-11-17(18(21)22)16(12-6-2-1-3-7-12)13-8-4-5-9-14(13)23-17/h1-9,16H,10-11H2,(H,19,20)
InChIKeyPEDBJRVYZLCZRD-UHFFFAOYSA-N
XLogP3.05
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.05
H-Bond Donors ≤ 51
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-(2-nitro-3-phenyl-3H-1-benzofuran-2-yl)propanoic acid?
The IUPAC name of 3-(2-nitro-3-phenyl-3H-1-benzofuran-2-yl)propanoic acid (CID 70609082) is 3-(2-nitro-3-phenyl-3H-1-benzofuran-2-yl)propanoic acid.
What is the SMILES notation for 3-(2-nitro-3-phenyl-3H-1-benzofuran-2-yl)propanoic acid?
The canonical SMILES for 3-(2-nitro-3-phenyl-3H-1-benzofuran-2-yl)propanoic acid is O=C(O)CCC1([N+](=O)[O-])Oc2ccccc2C1c1ccccc1.
What is the InChIKey of 3-(2-nitro-3-phenyl-3H-1-benzofuran-2-yl)propanoic acid?
The InChIKey is PEDBJRVYZLCZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c19-15(20)10-11-17(18(21)22)16(12-6-2-1-3-7-12)13-8-4-5-9-14(13)23-17/h1-9,16H,10-11H2,(H,19,20).
What are the key properties of 3-(2-nitro-3-phenyl-3H-1-benzofuran-2-yl)propanoic acid?
3-(2-nitro-3-phenyl-3H-1-benzofuran-2-yl)propanoic acid has a molecular weight of 313.31 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitro-3-phenyl-3H-1-benzofuran-2-yl)propanoic acid is sourced from PubChem (CID 70609082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).