2-methyl-5-nitro-2,3-dihydro-1-benzofuran

C9H9NO3 — CID 13301607

IUPAC2-methyl-5-nitro-2,3-dihydro-1-benzofuran
SMILESCC1Cc2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C9H9NO3/c1-6-4-7-5-8(10(11)12)2-3-9(7)13-6/h2-3,5-6H,4H2,1H3
InChIKeyNPWJIAVESIDSHC-UHFFFAOYSA-N
MW179.17 g/mol
LogP1.92
Rot. Bonds1

About 2-methyl-5-nitro-2,3-dihydro-1-benzofuran

2-methyl-5-nitro-2,3-dihydro-1-benzofuran (PubChem CID 13301607) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 2-methyl-5-nitro-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name2-methyl-5-nitro-2,3-dihydro-1-benzofuran
PubChem CID13301607
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name2-methyl-5-nitro-2,3-dihydro-1-benzofuran
SMILESCC1Cc2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C9H9NO3/c1-6-4-7-5-8(10(11)12)2-3-9(7)13-6/h2-3,5-6H,4H2,1H3
InChIKeyNPWJIAVESIDSHC-UHFFFAOYSA-N
XLogP1.92
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 51.92
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-5-nitro-2,3-dihydro-1-benzofuran?
The IUPAC name of 2-methyl-5-nitro-2,3-dihydro-1-benzofuran (CID 13301607) is 2-methyl-5-nitro-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 2-methyl-5-nitro-2,3-dihydro-1-benzofuran?
The canonical SMILES for 2-methyl-5-nitro-2,3-dihydro-1-benzofuran is CC1Cc2cc([N+](=O)[O-])ccc2O1.
What is the InChIKey of 2-methyl-5-nitro-2,3-dihydro-1-benzofuran?
The InChIKey is NPWJIAVESIDSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-6-4-7-5-8(10(11)12)2-3-9(7)13-6/h2-3,5-6H,4H2,1H3.
What are the key properties of 2-methyl-5-nitro-2,3-dihydro-1-benzofuran?
2-methyl-5-nitro-2,3-dihydro-1-benzofuran has a molecular weight of 179.17 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 13301607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).