4-hydroxy-3-imidazol-1-yl-4-methylhex-2-enenitrile

C10H13N3O — CID 23763314

IUPAC4-hydroxy-3-imidazol-1-yl-4-methylhex-2-enenitrile
SMILESCCC(C)(O)C(=CC#N)n1ccnc1
InChIInChI=1S/C10H13N3O/c1-3-10(2,14)9(4-5-11)13-7-6-12-8-13/h4,6-8,14H,3H2,1-2H3
InChIKeyRWKBQNUQBVIHLX-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.41
Rot. Bonds3

About 4-hydroxy-3-imidazol-1-yl-4-methylhex-2-enenitrile

4-hydroxy-3-imidazol-1-yl-4-methylhex-2-enenitrile (PubChem CID 23763314) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is 4-hydroxy-3-imidazol-1-yl-4-methylhex-2-enenitrile.

Molecular Properties

Compound Name4-hydroxy-3-imidazol-1-yl-4-methylhex-2-enenitrile
PubChem CID23763314
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name4-hydroxy-3-imidazol-1-yl-4-methylhex-2-enenitrile
SMILESCCC(C)(O)C(=CC#N)n1ccnc1
InChIInChI=1S/C10H13N3O/c1-3-10(2,14)9(4-5-11)13-7-6-12-8-13/h4,6-8,14H,3H2,1-2H3
InChIKeyRWKBQNUQBVIHLX-UHFFFAOYSA-N
XLogP1.41
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-imidazol-1-yl-4-methylhex-2-enenitrile?
The IUPAC name of 4-hydroxy-3-imidazol-1-yl-4-methylhex-2-enenitrile (CID 23763314) is 4-hydroxy-3-imidazol-1-yl-4-methylhex-2-enenitrile.
What is the SMILES notation for 4-hydroxy-3-imidazol-1-yl-4-methylhex-2-enenitrile?
The canonical SMILES for 4-hydroxy-3-imidazol-1-yl-4-methylhex-2-enenitrile is CCC(C)(O)C(=CC#N)n1ccnc1.
What is the InChIKey of 4-hydroxy-3-imidazol-1-yl-4-methylhex-2-enenitrile?
The InChIKey is RWKBQNUQBVIHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O/c1-3-10(2,14)9(4-5-11)13-7-6-12-8-13/h4,6-8,14H,3H2,1-2H3.
What are the key properties of 4-hydroxy-3-imidazol-1-yl-4-methylhex-2-enenitrile?
4-hydroxy-3-imidazol-1-yl-4-methylhex-2-enenitrile has a molecular weight of 191.23 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-imidazol-1-yl-4-methylhex-2-enenitrile is sourced from PubChem (CID 23763314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).