2-(2-bromo-2-nitroethenyl)-5-(3,5-dimethylphenyl)furan

C14H12BrNO3 — CID 71427197

IUPAC2-(2-bromo-2-nitroethenyl)-5-(3,5-dimethylphenyl)furan
SMILESCc1cc(C)cc(-c2ccc(C=C(Br)[N+](=O)[O-])o2)c1
InChIInChI=1S/C14H12BrNO3/c1-9-5-10(2)7-11(6-9)13-4-3-12(19-13)8-14(15)16(17)18/h3-8H,1-2H3
InChIKeyDATOWFLSXZEBEN-UHFFFAOYSA-N
MW322.16 g/mol
LogP4.53
Rot. Bonds3

About 2-(2-bromo-2-nitroethenyl)-5-(3,5-dimethylphenyl)furan

2-(2-bromo-2-nitroethenyl)-5-(3,5-dimethylphenyl)furan (PubChem CID 71427197) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is 2-(2-bromo-2-nitroethenyl)-5-(3,5-dimethylphenyl)furan.

Molecular Properties

Compound Name2-(2-bromo-2-nitroethenyl)-5-(3,5-dimethylphenyl)furan
PubChem CID71427197
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Name2-(2-bromo-2-nitroethenyl)-5-(3,5-dimethylphenyl)furan
SMILESCc1cc(C)cc(-c2ccc(C=C(Br)[N+](=O)[O-])o2)c1
InChIInChI=1S/C14H12BrNO3/c1-9-5-10(2)7-11(6-9)13-4-3-12(19-13)8-14(15)16(17)18/h3-8H,1-2H3
InChIKeyDATOWFLSXZEBEN-UHFFFAOYSA-N
XLogP4.53
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(2-bromo-2-nitroethenyl)-5-(3,5-dimethylphenyl)furan with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-2-nitroethenyl)-5-(3,5-dimethylphenyl)furan?
The IUPAC name of 2-(2-bromo-2-nitroethenyl)-5-(3,5-dimethylphenyl)furan (CID 71427197) is 2-(2-bromo-2-nitroethenyl)-5-(3,5-dimethylphenyl)furan.
What is the SMILES notation for 2-(2-bromo-2-nitroethenyl)-5-(3,5-dimethylphenyl)furan?
The canonical SMILES for 2-(2-bromo-2-nitroethenyl)-5-(3,5-dimethylphenyl)furan is Cc1cc(C)cc(-c2ccc(C=C(Br)[N+](=O)[O-])o2)c1.
What is the InChIKey of 2-(2-bromo-2-nitroethenyl)-5-(3,5-dimethylphenyl)furan?
The InChIKey is DATOWFLSXZEBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3/c1-9-5-10(2)7-11(6-9)13-4-3-12(19-13)8-14(15)16(17)18/h3-8H,1-2H3.
What are the key properties of 2-(2-bromo-2-nitroethenyl)-5-(3,5-dimethylphenyl)furan?
2-(2-bromo-2-nitroethenyl)-5-(3,5-dimethylphenyl)furan has a molecular weight of 322.16 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-2-nitroethenyl)-5-(3,5-dimethylphenyl)furan is sourced from PubChem (CID 71427197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).