2,4-bis(1H-imidazol-2-yl)penta-1,4-dien-3-one

C11H10N4O — CID 54554918

IUPAC2,4-bis(1H-imidazol-2-yl)penta-1,4-dien-3-one
SMILESC=C(C(=O)C(=C)c1ncc[nH]1)c1ncc[nH]1
InChIInChI=1S/C11H10N4O/c1-7(10-12-3-4-13-10)9(16)8(2)11-14-5-6-15-11/h3-6H,1-2H2,(H,12,13)(H,14,15)
InChIKeyZMMNZCVJNFESJY-UHFFFAOYSA-N
MW214.23 g/mol
LogP1.43
Rot. Bonds4

About 2,4-bis(1H-imidazol-2-yl)penta-1,4-dien-3-one

2,4-bis(1H-imidazol-2-yl)penta-1,4-dien-3-one (PubChem CID 54554918) has the molecular formula C11H10N4O and a molecular weight of 214.23 g/mol. Its IUPAC name is 2,4-bis(1H-imidazol-2-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name2,4-bis(1H-imidazol-2-yl)penta-1,4-dien-3-one
PubChem CID54554918
Molecular FormulaC11H10N4O
Molecular Weight214.23 g/mol
Exact Mass214.09
IUPAC Name2,4-bis(1H-imidazol-2-yl)penta-1,4-dien-3-one
SMILESC=C(C(=O)C(=C)c1ncc[nH]1)c1ncc[nH]1
InChIInChI=1S/C11H10N4O/c1-7(10-12-3-4-13-10)9(16)8(2)11-14-5-6-15-11/h3-6H,1-2H2,(H,12,13)(H,14,15)
InChIKeyZMMNZCVJNFESJY-UHFFFAOYSA-N
XLogP1.43
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 51.43
H-Bond Donors ≤ 52
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 2,4-bis(1H-imidazol-2-yl)penta-1,4-dien-3-one?
The IUPAC name of 2,4-bis(1H-imidazol-2-yl)penta-1,4-dien-3-one (CID 54554918) is 2,4-bis(1H-imidazol-2-yl)penta-1,4-dien-3-one.
What is the SMILES notation for 2,4-bis(1H-imidazol-2-yl)penta-1,4-dien-3-one?
The canonical SMILES for 2,4-bis(1H-imidazol-2-yl)penta-1,4-dien-3-one is C=C(C(=O)C(=C)c1ncc[nH]1)c1ncc[nH]1.
What is the InChIKey of 2,4-bis(1H-imidazol-2-yl)penta-1,4-dien-3-one?
The InChIKey is ZMMNZCVJNFESJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O/c1-7(10-12-3-4-13-10)9(16)8(2)11-14-5-6-15-11/h3-6H,1-2H2,(H,12,13)(H,14,15).
What are the key properties of 2,4-bis(1H-imidazol-2-yl)penta-1,4-dien-3-one?
2,4-bis(1H-imidazol-2-yl)penta-1,4-dien-3-one has a molecular weight of 214.23 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(1H-imidazol-2-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 54554918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).