2-butyl-5-nitro-1-benzofuran-3-carboxylic acid

C13H13NO5 — CID 68982812

IUPAC2-butyl-5-nitro-1-benzofuran-3-carboxylic acid
SMILESCCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)O
InChIInChI=1S/C13H13NO5/c1-2-3-4-11-12(13(15)16)9-7-8(14(17)18)5-6-10(9)19-11/h5-7H,2-4H2,1H3,(H,15,16)
InChIKeyPGHQMJURMCAWQU-UHFFFAOYSA-N
MW263.25 g/mol
LogP3.38
Rot. Bonds5

About 2-butyl-5-nitro-1-benzofuran-3-carboxylic acid

2-butyl-5-nitro-1-benzofuran-3-carboxylic acid (PubChem CID 68982812) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is 2-butyl-5-nitro-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-butyl-5-nitro-1-benzofuran-3-carboxylic acid
PubChem CID68982812
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name2-butyl-5-nitro-1-benzofuran-3-carboxylic acid
SMILESCCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)O
InChIInChI=1S/C13H13NO5/c1-2-3-4-11-12(13(15)16)9-7-8(14(17)18)5-6-10(9)19-11/h5-7H,2-4H2,1H3,(H,15,16)
InChIKeyPGHQMJURMCAWQU-UHFFFAOYSA-N
XLogP3.38
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 53.38
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 2-butyl-5-nitro-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-butyl-5-nitro-1-benzofuran-3-carboxylic acid (CID 68982812) is 2-butyl-5-nitro-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-butyl-5-nitro-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-butyl-5-nitro-1-benzofuran-3-carboxylic acid is CCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)O.
What is the InChIKey of 2-butyl-5-nitro-1-benzofuran-3-carboxylic acid?
The InChIKey is PGHQMJURMCAWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c1-2-3-4-11-12(13(15)16)9-7-8(14(17)18)5-6-10(9)19-11/h5-7H,2-4H2,1H3,(H,15,16).
What are the key properties of 2-butyl-5-nitro-1-benzofuran-3-carboxylic acid?
2-butyl-5-nitro-1-benzofuran-3-carboxylic acid has a molecular weight of 263.25 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-nitro-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 68982812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).