2-(4-bromophenyl)-5-[(E)-2-nitroethenyl]furan

C12H8BrNO3 — CID 691974

IUPAC2-(4-bromophenyl)-5-[(E)-2-nitroethenyl]furan
SMILESO=[N+]([O-])/C=C/c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C12H8BrNO3/c13-10-3-1-9(2-4-10)12-6-5-11(17-12)7-8-14(15)16/h1-8H/b8-7+
InChIKeyXNSSMTISCNZTBR-BQYQJAHWSA-N
MW294.10 g/mol
LogP3.96
Rot. Bonds3

About 2-(4-bromophenyl)-5-[(E)-2-nitroethenyl]furan

2-(4-bromophenyl)-5-[(E)-2-nitroethenyl]furan (PubChem CID 691974) has the molecular formula C12H8BrNO3 and a molecular weight of 294.10 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-[(E)-2-nitroethenyl]furan.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-[(E)-2-nitroethenyl]furan
PubChem CID691974
Molecular FormulaC12H8BrNO3
Molecular Weight294.10 g/mol
Exact Mass292.97
IUPAC Name2-(4-bromophenyl)-5-[(E)-2-nitroethenyl]furan
SMILESO=[N+]([O-])/C=C/c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C12H8BrNO3/c13-10-3-1-9(2-4-10)12-6-5-11(17-12)7-8-14(15)16/h1-8H/b8-7+
InChIKeyXNSSMTISCNZTBR-BQYQJAHWSA-N
XLogP3.96
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.10
LogP ≤ 53.96
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-(4-bromophenyl)-5-[(E)-2-nitroethenyl]furan?
The IUPAC name of 2-(4-bromophenyl)-5-[(E)-2-nitroethenyl]furan (CID 691974) is 2-(4-bromophenyl)-5-[(E)-2-nitroethenyl]furan.
What is the SMILES notation for 2-(4-bromophenyl)-5-[(E)-2-nitroethenyl]furan?
The canonical SMILES for 2-(4-bromophenyl)-5-[(E)-2-nitroethenyl]furan is O=[N+]([O-])/C=C/c1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of 2-(4-bromophenyl)-5-[(E)-2-nitroethenyl]furan?
The InChIKey is XNSSMTISCNZTBR-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H8BrNO3/c13-10-3-1-9(2-4-10)12-6-5-11(17-12)7-8-14(15)16/h1-8H/b8-7+.
What are the key properties of 2-(4-bromophenyl)-5-[(E)-2-nitroethenyl]furan?
2-(4-bromophenyl)-5-[(E)-2-nitroethenyl]furan has a molecular weight of 294.10 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-[(E)-2-nitroethenyl]furan is sourced from PubChem (CID 691974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).