(4E)-2-(2-bromophenyl)-4-(furan-2-ylmethylidene)-1H-imidazol-5-one

C14H9BrN2O2 — CID 135699223

IUPAC(4E)-2-(2-bromophenyl)-4-(furan-2-ylmethylidene)-1H-imidazol-5-one
SMILESO=C1NC(c2ccccc2Br)=N/C1=C/c1ccco1
InChIInChI=1S/C14H9BrN2O2/c15-11-6-2-1-5-10(11)13-16-12(14(18)17-13)8-9-4-3-7-19-9/h1-8H,(H,16,17,18)/b12-8+
InChIKeyKJHCZLBQWXPRIN-XYOKQWHBSA-N
MW317.14 g/mol
LogP2.96
Rot. Bonds2

About (4E)-2-(2-bromophenyl)-4-(furan-2-ylmethylidene)-1H-imidazol-5-one

(4E)-2-(2-bromophenyl)-4-(furan-2-ylmethylidene)-1H-imidazol-5-one (PubChem CID 135699223) has the molecular formula C14H9BrN2O2 and a molecular weight of 317.14 g/mol. Its IUPAC name is (4E)-2-(2-bromophenyl)-4-(furan-2-ylmethylidene)-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-2-(2-bromophenyl)-4-(furan-2-ylmethylidene)-1H-imidazol-5-one
PubChem CID135699223
Molecular FormulaC14H9BrN2O2
Molecular Weight317.14 g/mol
Exact Mass315.98
IUPAC Name(4E)-2-(2-bromophenyl)-4-(furan-2-ylmethylidene)-1H-imidazol-5-one
SMILESO=C1NC(c2ccccc2Br)=N/C1=C/c1ccco1
InChIInChI=1S/C14H9BrN2O2/c15-11-6-2-1-5-10(11)13-16-12(14(18)17-13)8-9-4-3-7-19-9/h1-8H,(H,16,17,18)/b12-8+
InChIKeyKJHCZLBQWXPRIN-XYOKQWHBSA-N
XLogP2.96
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2-bromophenyl)-4-(furan-2-ylmethylidene)-1H-imidazol-5-one?
The IUPAC name of (4E)-2-(2-bromophenyl)-4-(furan-2-ylmethylidene)-1H-imidazol-5-one (CID 135699223) is (4E)-2-(2-bromophenyl)-4-(furan-2-ylmethylidene)-1H-imidazol-5-one.
What is the SMILES notation for (4E)-2-(2-bromophenyl)-4-(furan-2-ylmethylidene)-1H-imidazol-5-one?
The canonical SMILES for (4E)-2-(2-bromophenyl)-4-(furan-2-ylmethylidene)-1H-imidazol-5-one is O=C1NC(c2ccccc2Br)=N/C1=C/c1ccco1.
What is the InChIKey of (4E)-2-(2-bromophenyl)-4-(furan-2-ylmethylidene)-1H-imidazol-5-one?
The InChIKey is KJHCZLBQWXPRIN-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H9BrN2O2/c15-11-6-2-1-5-10(11)13-16-12(14(18)17-13)8-9-4-3-7-19-9/h1-8H,(H,16,17,18)/b12-8+.
What are the key properties of (4E)-2-(2-bromophenyl)-4-(furan-2-ylmethylidene)-1H-imidazol-5-one?
(4E)-2-(2-bromophenyl)-4-(furan-2-ylmethylidene)-1H-imidazol-5-one has a molecular weight of 317.14 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(2-bromophenyl)-4-(furan-2-ylmethylidene)-1H-imidazol-5-one is sourced from PubChem (CID 135699223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).