2-methyl-7-nitro-1-benzofuran

C9H7NO3 — CID 13201897

IUPAC2-methyl-7-nitro-1-benzofuran
SMILESCc1cc2cccc([N+](=O)[O-])c2o1
InChIInChI=1S/C9H7NO3/c1-6-5-7-3-2-4-8(10(11)12)9(7)13-6/h2-5H,1H3
InChIKeyZUJYQWPFKJZMMN-UHFFFAOYSA-N
MW177.16 g/mol
LogP2.65
Rot. Bonds1

About 2-methyl-7-nitro-1-benzofuran

2-methyl-7-nitro-1-benzofuran (PubChem CID 13201897) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 2-methyl-7-nitro-1-benzofuran.

Molecular Properties

Compound Name2-methyl-7-nitro-1-benzofuran
PubChem CID13201897
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name2-methyl-7-nitro-1-benzofuran
SMILESCc1cc2cccc([N+](=O)[O-])c2o1
InChIInChI=1S/C9H7NO3/c1-6-5-7-3-2-4-8(10(11)12)9(7)13-6/h2-5H,1H3
InChIKeyZUJYQWPFKJZMMN-UHFFFAOYSA-N
XLogP2.65
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-7-nitro-1-benzofuran?
The IUPAC name of 2-methyl-7-nitro-1-benzofuran (CID 13201897) is 2-methyl-7-nitro-1-benzofuran.
What is the SMILES notation for 2-methyl-7-nitro-1-benzofuran?
The canonical SMILES for 2-methyl-7-nitro-1-benzofuran is Cc1cc2cccc([N+](=O)[O-])c2o1.
What is the InChIKey of 2-methyl-7-nitro-1-benzofuran?
The InChIKey is ZUJYQWPFKJZMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c1-6-5-7-3-2-4-8(10(11)12)9(7)13-6/h2-5H,1H3.
What are the key properties of 2-methyl-7-nitro-1-benzofuran?
2-methyl-7-nitro-1-benzofuran has a molecular weight of 177.16 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-nitro-1-benzofuran is sourced from PubChem (CID 13201897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).