5-bromo-3-[(4-methylphenyl)methyl]-2-nitro-1-benzofuran

C16H12BrNO3 — CID 71501877

IUPAC5-bromo-3-[(4-methylphenyl)methyl]-2-nitro-1-benzofuran
SMILESCc1ccc(Cc2c([N+](=O)[O-])oc3ccc(Br)cc23)cc1
InChIInChI=1S/C16H12BrNO3/c1-10-2-4-11(5-3-10)8-14-13-9-12(17)6-7-15(13)21-16(14)18(19)20/h2-7,9H,8H2,1H3
InChIKeyBOFRAMPTDVNSOX-UHFFFAOYSA-N
MW346.18 g/mol
LogP5.00
Rot. Bonds3

About 5-bromo-3-[(4-methylphenyl)methyl]-2-nitro-1-benzofuran

5-bromo-3-[(4-methylphenyl)methyl]-2-nitro-1-benzofuran (PubChem CID 71501877) has the molecular formula C16H12BrNO3 and a molecular weight of 346.18 g/mol. Its IUPAC name is 5-bromo-3-[(4-methylphenyl)methyl]-2-nitro-1-benzofuran.

Molecular Properties

Compound Name5-bromo-3-[(4-methylphenyl)methyl]-2-nitro-1-benzofuran
PubChem CID71501877
Molecular FormulaC16H12BrNO3
Molecular Weight346.18 g/mol
Exact Mass345.00
IUPAC Name5-bromo-3-[(4-methylphenyl)methyl]-2-nitro-1-benzofuran
SMILESCc1ccc(Cc2c([N+](=O)[O-])oc3ccc(Br)cc23)cc1
InChIInChI=1S/C16H12BrNO3/c1-10-2-4-11(5-3-10)8-14-13-9-12(17)6-7-15(13)21-16(14)18(19)20/h2-7,9H,8H2,1H3
InChIKeyBOFRAMPTDVNSOX-UHFFFAOYSA-N
XLogP5.00
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.18
LogP ≤ 55.00
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 5-bromo-3-[(4-methylphenyl)methyl]-2-nitro-1-benzofuran?
The IUPAC name of 5-bromo-3-[(4-methylphenyl)methyl]-2-nitro-1-benzofuran (CID 71501877) is 5-bromo-3-[(4-methylphenyl)methyl]-2-nitro-1-benzofuran.
What is the SMILES notation for 5-bromo-3-[(4-methylphenyl)methyl]-2-nitro-1-benzofuran?
The canonical SMILES for 5-bromo-3-[(4-methylphenyl)methyl]-2-nitro-1-benzofuran is Cc1ccc(Cc2c([N+](=O)[O-])oc3ccc(Br)cc23)cc1.
What is the InChIKey of 5-bromo-3-[(4-methylphenyl)methyl]-2-nitro-1-benzofuran?
The InChIKey is BOFRAMPTDVNSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO3/c1-10-2-4-11(5-3-10)8-14-13-9-12(17)6-7-15(13)21-16(14)18(19)20/h2-7,9H,8H2,1H3.
What are the key properties of 5-bromo-3-[(4-methylphenyl)methyl]-2-nitro-1-benzofuran?
5-bromo-3-[(4-methylphenyl)methyl]-2-nitro-1-benzofuran has a molecular weight of 346.18 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(4-methylphenyl)methyl]-2-nitro-1-benzofuran is sourced from PubChem (CID 71501877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).