(E)-7-(1H-imidazol-2-yl)-6-methylhept-6-ene-2,5-dione

C11H14N2O2 — CID 71008535

IUPAC(E)-7-(1H-imidazol-2-yl)-6-methylhept-6-ene-2,5-dione
SMILESCC(=O)CCC(=O)/C(C)=C/c1ncc[nH]1
InChIInChI=1S/C11H14N2O2/c1-8(7-11-12-5-6-13-11)10(15)4-3-9(2)14/h5-7H,3-4H2,1-2H3,(H,12,13)/b8-7+
InChIKeyWELYNVRLINWDRE-BQYQJAHWSA-N
MW206.25 g/mol
LogP1.75
Rot. Bonds5

About (E)-7-(1H-imidazol-2-yl)-6-methylhept-6-ene-2,5-dione

(E)-7-(1H-imidazol-2-yl)-6-methylhept-6-ene-2,5-dione (PubChem CID 71008535) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is (E)-7-(1H-imidazol-2-yl)-6-methylhept-6-ene-2,5-dione.

Molecular Properties

Compound Name(E)-7-(1H-imidazol-2-yl)-6-methylhept-6-ene-2,5-dione
PubChem CID71008535
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name(E)-7-(1H-imidazol-2-yl)-6-methylhept-6-ene-2,5-dione
SMILESCC(=O)CCC(=O)/C(C)=C/c1ncc[nH]1
InChIInChI=1S/C11H14N2O2/c1-8(7-11-12-5-6-13-11)10(15)4-3-9(2)14/h5-7H,3-4H2,1-2H3,(H,12,13)/b8-7+
InChIKeyWELYNVRLINWDRE-BQYQJAHWSA-N
XLogP1.75
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 51.75
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 (E)-7-(1H-imidazol-2-yl)-6-methylhept-6-ene-2,5-dione?
The IUPAC name of (E)-7-(1H-imidazol-2-yl)-6-methylhept-6-ene-2,5-dione (CID 71008535) is (E)-7-(1H-imidazol-2-yl)-6-methylhept-6-ene-2,5-dione.
What is the SMILES notation for (E)-7-(1H-imidazol-2-yl)-6-methylhept-6-ene-2,5-dione?
The canonical SMILES for (E)-7-(1H-imidazol-2-yl)-6-methylhept-6-ene-2,5-dione is CC(=O)CCC(=O)/C(C)=C/c1ncc[nH]1.
What is the InChIKey of (E)-7-(1H-imidazol-2-yl)-6-methylhept-6-ene-2,5-dione?
The InChIKey is WELYNVRLINWDRE-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-8(7-11-12-5-6-13-11)10(15)4-3-9(2)14/h5-7H,3-4H2,1-2H3,(H,12,13)/b8-7+.
What are the key properties of (E)-7-(1H-imidazol-2-yl)-6-methylhept-6-ene-2,5-dione?
(E)-7-(1H-imidazol-2-yl)-6-methylhept-6-ene-2,5-dione has a molecular weight of 206.25 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(1H-imidazol-2-yl)-6-methylhept-6-ene-2,5-dione is sourced from PubChem (CID 71008535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).