(E)-7-(1-methylimidazol-2-yl)hept-6-ene-2,5-dione

C11H14N2O2 — CID 90338930

IUPAC(E)-7-(1-methylimidazol-2-yl)hept-6-ene-2,5-dione
SMILESCC(=O)CCC(=O)/C=C/c1nccn1C
InChIInChI=1S/C11H14N2O2/c1-9(14)3-4-10(15)5-6-11-12-7-8-13(11)2/h5-8H,3-4H2,1-2H3/b6-5+
InChIKeyMWECIXXDDXLCKV-AATRIKPKSA-N
MW206.25 g/mol
LogP1.37
Rot. Bonds5

About (E)-7-(1-methylimidazol-2-yl)hept-6-ene-2,5-dione

(E)-7-(1-methylimidazol-2-yl)hept-6-ene-2,5-dione (PubChem CID 90338930) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is (E)-7-(1-methylimidazol-2-yl)hept-6-ene-2,5-dione.

Molecular Properties

Compound Name(E)-7-(1-methylimidazol-2-yl)hept-6-ene-2,5-dione
PubChem CID90338930
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name(E)-7-(1-methylimidazol-2-yl)hept-6-ene-2,5-dione
SMILESCC(=O)CCC(=O)/C=C/c1nccn1C
InChIInChI=1S/C11H14N2O2/c1-9(14)3-4-10(15)5-6-11-12-7-8-13(11)2/h5-8H,3-4H2,1-2H3/b6-5+
InChIKeyMWECIXXDDXLCKV-AATRIKPKSA-N
XLogP1.37
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1-methylimidazol-2-yl)hept-6-ene-2,5-dione?
The IUPAC name of (E)-7-(1-methylimidazol-2-yl)hept-6-ene-2,5-dione (CID 90338930) is (E)-7-(1-methylimidazol-2-yl)hept-6-ene-2,5-dione.
What is the SMILES notation for (E)-7-(1-methylimidazol-2-yl)hept-6-ene-2,5-dione?
The canonical SMILES for (E)-7-(1-methylimidazol-2-yl)hept-6-ene-2,5-dione is CC(=O)CCC(=O)/C=C/c1nccn1C.
What is the InChIKey of (E)-7-(1-methylimidazol-2-yl)hept-6-ene-2,5-dione?
The InChIKey is MWECIXXDDXLCKV-AATRIKPKSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-9(14)3-4-10(15)5-6-11-12-7-8-13(11)2/h5-8H,3-4H2,1-2H3/b6-5+.
What are the key properties of (E)-7-(1-methylimidazol-2-yl)hept-6-ene-2,5-dione?
(E)-7-(1-methylimidazol-2-yl)hept-6-ene-2,5-dione has a molecular weight of 206.25 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(1-methylimidazol-2-yl)hept-6-ene-2,5-dione is sourced from PubChem (CID 90338930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).