(2E)-4-(2-methylimidazol-1-yl)penta-2,4-dien-2-ol

C9H12N2O — CID 138486623

IUPAC(2E)-4-(2-methylimidazol-1-yl)penta-2,4-dien-2-ol
SMILESC=C(/C=C(\C)O)n1ccnc1C
InChIInChI=1S/C9H12N2O/c1-7(6-8(2)12)11-5-4-10-9(11)3/h4-6,12H,1H2,2-3H3/b8-6+
InChIKeyKYNFYAREYJXQOV-SOFGYWHQSA-N
MW164.21 g/mol
LogP2.12
Rot. Bonds2

About (2E)-4-(2-methylimidazol-1-yl)penta-2,4-dien-2-ol

(2E)-4-(2-methylimidazol-1-yl)penta-2,4-dien-2-ol (PubChem CID 138486623) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is (2E)-4-(2-methylimidazol-1-yl)penta-2,4-dien-2-ol.

Molecular Properties

Compound Name(2E)-4-(2-methylimidazol-1-yl)penta-2,4-dien-2-ol
PubChem CID138486623
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name(2E)-4-(2-methylimidazol-1-yl)penta-2,4-dien-2-ol
SMILESC=C(/C=C(\C)O)n1ccnc1C
InChIInChI=1S/C9H12N2O/c1-7(6-8(2)12)11-5-4-10-9(11)3/h4-6,12H,1H2,2-3H3/b8-6+
InChIKeyKYNFYAREYJXQOV-SOFGYWHQSA-N
XLogP2.12
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-4-(2-methylimidazol-1-yl)penta-2,4-dien-2-ol?
The IUPAC name of (2E)-4-(2-methylimidazol-1-yl)penta-2,4-dien-2-ol (CID 138486623) is (2E)-4-(2-methylimidazol-1-yl)penta-2,4-dien-2-ol.
What is the SMILES notation for (2E)-4-(2-methylimidazol-1-yl)penta-2,4-dien-2-ol?
The canonical SMILES for (2E)-4-(2-methylimidazol-1-yl)penta-2,4-dien-2-ol is C=C(/C=C(\C)O)n1ccnc1C.
What is the InChIKey of (2E)-4-(2-methylimidazol-1-yl)penta-2,4-dien-2-ol?
The InChIKey is KYNFYAREYJXQOV-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H12N2O/c1-7(6-8(2)12)11-5-4-10-9(11)3/h4-6,12H,1H2,2-3H3/b8-6+.
What are the key properties of (2E)-4-(2-methylimidazol-1-yl)penta-2,4-dien-2-ol?
(2E)-4-(2-methylimidazol-1-yl)penta-2,4-dien-2-ol has a molecular weight of 164.21 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-(2-methylimidazol-1-yl)penta-2,4-dien-2-ol is sourced from PubChem (CID 138486623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).