1,4-bis(1-methylimidazol-2-yl)butane-1,4-dione

C12H14N4O2 — CID 14040380

IUPAC1,4-bis(1-methylimidazol-2-yl)butane-1,4-dione
SMILESCn1ccnc1C(=O)CCC(=O)c1nccn1C
InChIInChI=1S/C12H14N4O2/c1-15-7-5-13-11(15)9(17)3-4-10(18)12-14-6-8-16(12)2/h5-8H,3-4H2,1-2H3
InChIKeyFQMNMYQZQPLZJE-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.00
Rot. Bonds5

About 1,4-bis(1-methylimidazol-2-yl)butane-1,4-dione

1,4-bis(1-methylimidazol-2-yl)butane-1,4-dione (PubChem CID 14040380) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1,4-bis(1-methylimidazol-2-yl)butane-1,4-dione.

Molecular Properties

Compound Name1,4-bis(1-methylimidazol-2-yl)butane-1,4-dione
PubChem CID14040380
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name1,4-bis(1-methylimidazol-2-yl)butane-1,4-dione
SMILESCn1ccnc1C(=O)CCC(=O)c1nccn1C
InChIInChI=1S/C12H14N4O2/c1-15-7-5-13-11(15)9(17)3-4-10(18)12-14-6-8-16(12)2/h5-8H,3-4H2,1-2H3
InChIKeyFQMNMYQZQPLZJE-UHFFFAOYSA-N
XLogP1.00
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(1-methylimidazol-2-yl)butane-1,4-dione?
The IUPAC name of 1,4-bis(1-methylimidazol-2-yl)butane-1,4-dione (CID 14040380) is 1,4-bis(1-methylimidazol-2-yl)butane-1,4-dione.
What is the SMILES notation for 1,4-bis(1-methylimidazol-2-yl)butane-1,4-dione?
The canonical SMILES for 1,4-bis(1-methylimidazol-2-yl)butane-1,4-dione is Cn1ccnc1C(=O)CCC(=O)c1nccn1C.
What is the InChIKey of 1,4-bis(1-methylimidazol-2-yl)butane-1,4-dione?
The InChIKey is FQMNMYQZQPLZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-15-7-5-13-11(15)9(17)3-4-10(18)12-14-6-8-16(12)2/h5-8H,3-4H2,1-2H3.
What are the key properties of 1,4-bis(1-methylimidazol-2-yl)butane-1,4-dione?
1,4-bis(1-methylimidazol-2-yl)butane-1,4-dione has a molecular weight of 246.27 g/mol, XLogP of 1.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(1-methylimidazol-2-yl)butane-1,4-dione is sourced from PubChem (CID 14040380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).