(E)-1-(1H-imidazol-5-yl)-4-methylpent-1-en-3-one;molecular hydrogen

C9H14N2O — CID 167492334

IUPAC(E)-1-(1H-imidazol-5-yl)-4-methylpent-1-en-3-one;molecular hydrogen
SMILESCC(C)C(=O)/C=C/c1cnc[nH]1.[H][H]
InChIInChI=1S/C9H12N2O.H2/c1-7(2)9(12)4-3-8-5-10-6-11-8;/h3-7H,1-2H3,(H,10,11);1H/b4-3+;
InChIKeyJLRCANJAGRRYDG-BJILWQEISA-N
MW166.22 g/mol
LogP1.89
Rot. Bonds3

About (E)-1-(1H-imidazol-5-yl)-4-methylpent-1-en-3-one;molecular hydrogen

(E)-1-(1H-imidazol-5-yl)-4-methylpent-1-en-3-one;molecular hydrogen (PubChem CID 167492334) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is (E)-1-(1H-imidazol-5-yl)-4-methylpent-1-en-3-one;molecular hydrogen.

Molecular Properties

Compound Name(E)-1-(1H-imidazol-5-yl)-4-methylpent-1-en-3-one;molecular hydrogen
PubChem CID167492334
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name(E)-1-(1H-imidazol-5-yl)-4-methylpent-1-en-3-one;molecular hydrogen
SMILESCC(C)C(=O)/C=C/c1cnc[nH]1.[H][H]
InChIInChI=1S/C9H12N2O.H2/c1-7(2)9(12)4-3-8-5-10-6-11-8;/h3-7H,1-2H3,(H,10,11);1H/b4-3+;
InChIKeyJLRCANJAGRRYDG-BJILWQEISA-N
XLogP1.89
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-1-(1H-imidazol-5-yl)-4-methylpent-1-en-3-one;molecular hydrogen?
The IUPAC name of (E)-1-(1H-imidazol-5-yl)-4-methylpent-1-en-3-one;molecular hydrogen (CID 167492334) is (E)-1-(1H-imidazol-5-yl)-4-methylpent-1-en-3-one;molecular hydrogen.
What is the SMILES notation for (E)-1-(1H-imidazol-5-yl)-4-methylpent-1-en-3-one;molecular hydrogen?
The canonical SMILES for (E)-1-(1H-imidazol-5-yl)-4-methylpent-1-en-3-one;molecular hydrogen is CC(C)C(=O)/C=C/c1cnc[nH]1.[H][H].
What is the InChIKey of (E)-1-(1H-imidazol-5-yl)-4-methylpent-1-en-3-one;molecular hydrogen?
The InChIKey is JLRCANJAGRRYDG-BJILWQEISA-N. The full InChI is InChI=1S/C9H12N2O.H2/c1-7(2)9(12)4-3-8-5-10-6-11-8;/h3-7H,1-2H3,(H,10,11);1H/b4-3+;.
What are the key properties of (E)-1-(1H-imidazol-5-yl)-4-methylpent-1-en-3-one;molecular hydrogen?
(E)-1-(1H-imidazol-5-yl)-4-methylpent-1-en-3-one;molecular hydrogen has a molecular weight of 166.22 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1H-imidazol-5-yl)-4-methylpent-1-en-3-one;molecular hydrogen is sourced from PubChem (CID 167492334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).