1,6-di(imidazol-1-yl)hexane-1,6-dione

C12H14N4O2 — CID 14413796

IUPAC1,6-di(imidazol-1-yl)hexane-1,6-dione
SMILESO=C(CCCCC(=O)n1ccnc1)n1ccnc1
InChIInChI=1S/C12H14N4O2/c17-11(15-7-5-13-9-15)3-1-2-4-12(18)16-8-6-14-10-16/h5-10H,1-4H2
InChIKeyAKNVYRYHIRWZTN-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.62
Rot. Bonds5

About 1,6-di(imidazol-1-yl)hexane-1,6-dione

1,6-di(imidazol-1-yl)hexane-1,6-dione (PubChem CID 14413796) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1,6-di(imidazol-1-yl)hexane-1,6-dione.

Molecular Properties

Compound Name1,6-di(imidazol-1-yl)hexane-1,6-dione
PubChem CID14413796
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name1,6-di(imidazol-1-yl)hexane-1,6-dione
SMILESO=C(CCCCC(=O)n1ccnc1)n1ccnc1
InChIInChI=1S/C12H14N4O2/c17-11(15-7-5-13-9-15)3-1-2-4-12(18)16-8-6-14-10-16/h5-10H,1-4H2
InChIKeyAKNVYRYHIRWZTN-UHFFFAOYSA-N
XLogP1.62
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 ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,12-di(imidazol-1-yl)dodecane-1,12-dione
CID 14413802
4-bromo-1-imidazol-1-ylbutan-1-one
CID 71394827
1-imidazol-1-yl-6-methoxyhexan-1-one
CID 58939130
1-imidazol-1-yl-6-methylhept-5-en-1-one
CID 164676310
1-imidazol-1-ylicosane-1,4-dione
CID 59547612
1-imidazol-1-yl-3-methylsulfanylpropan-1-one
CID 22096765
5-(3H-dithiol-3-yl)-1-imidazol-1-ylpentan-1-one
CID 140991685
3-(1,3-dioxolan-2-yl)-1-imidazol-1-ylpropan-1-one
CID 24975542
1-imidazol-1-ylbut-3-en-1-one
CID 67206751
4-(3,3-difluoro-3-sulfanylprop-1-en-2-yl)oxy-1-imidazol-1-ylbutan-1-one
CID 163596553
4-imidazol-1-yl-4-oxo-N-pentadecylbutanamide
CID 58661279
4-(3-bromophenoxy)-1-imidazol-1-ylbutan-1-one
CID 94321406

Frequently Asked Questions

What is the IUPAC name of 1,6-di(imidazol-1-yl)hexane-1,6-dione?
The IUPAC name of 1,6-di(imidazol-1-yl)hexane-1,6-dione (CID 14413796) is 1,6-di(imidazol-1-yl)hexane-1,6-dione.
What is the SMILES notation for 1,6-di(imidazol-1-yl)hexane-1,6-dione?
The canonical SMILES for 1,6-di(imidazol-1-yl)hexane-1,6-dione is O=C(CCCCC(=O)n1ccnc1)n1ccnc1.
What is the InChIKey of 1,6-di(imidazol-1-yl)hexane-1,6-dione?
The InChIKey is AKNVYRYHIRWZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c17-11(15-7-5-13-9-15)3-1-2-4-12(18)16-8-6-14-10-16/h5-10H,1-4H2.
What are the key properties of 1,6-di(imidazol-1-yl)hexane-1,6-dione?
1,6-di(imidazol-1-yl)hexane-1,6-dione has a molecular weight of 246.27 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-di(imidazol-1-yl)hexane-1,6-dione is sourced from PubChem (CID 14413796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).