2-benzyl-3,4-dimethyl-5-nitro-1-benzofuran

C17H15NO3 — CID 67447717

IUPAC2-benzyl-3,4-dimethyl-5-nitro-1-benzofuran
SMILESCc1c([N+](=O)[O-])ccc2oc(Cc3ccccc3)c(C)c12
InChIInChI=1S/C17H15NO3/c1-11-14(18(19)20)8-9-15-17(11)12(2)16(21-15)10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3
InChIKeyCDXXAQDIZCKFGI-UHFFFAOYSA-N
MW281.31 g/mol
LogP4.55
Rot. Bonds3

About 2-benzyl-3,4-dimethyl-5-nitro-1-benzofuran

2-benzyl-3,4-dimethyl-5-nitro-1-benzofuran (PubChem CID 67447717) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-benzyl-3,4-dimethyl-5-nitro-1-benzofuran.

Molecular Properties

Compound Name2-benzyl-3,4-dimethyl-5-nitro-1-benzofuran
PubChem CID67447717
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name2-benzyl-3,4-dimethyl-5-nitro-1-benzofuran
SMILESCc1c([N+](=O)[O-])ccc2oc(Cc3ccccc3)c(C)c12
InChIInChI=1S/C17H15NO3/c1-11-14(18(19)20)8-9-15-17(11)12(2)16(21-15)10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3
InChIKeyCDXXAQDIZCKFGI-UHFFFAOYSA-N
XLogP4.55
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 54.55
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-benzyl-3,4-dimethyl-5-nitro-1-benzofuran?
The IUPAC name of 2-benzyl-3,4-dimethyl-5-nitro-1-benzofuran (CID 67447717) is 2-benzyl-3,4-dimethyl-5-nitro-1-benzofuran.
What is the SMILES notation for 2-benzyl-3,4-dimethyl-5-nitro-1-benzofuran?
The canonical SMILES for 2-benzyl-3,4-dimethyl-5-nitro-1-benzofuran is Cc1c([N+](=O)[O-])ccc2oc(Cc3ccccc3)c(C)c12.
What is the InChIKey of 2-benzyl-3,4-dimethyl-5-nitro-1-benzofuran?
The InChIKey is CDXXAQDIZCKFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-11-14(18(19)20)8-9-15-17(11)12(2)16(21-15)10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3.
What are the key properties of 2-benzyl-3,4-dimethyl-5-nitro-1-benzofuran?
2-benzyl-3,4-dimethyl-5-nitro-1-benzofuran has a molecular weight of 281.31 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3,4-dimethyl-5-nitro-1-benzofuran is sourced from PubChem (CID 67447717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).