5-(1H-imidazol-2-yl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one

C12H14N2O — CID 18320072

IUPAC5-(1H-imidazol-2-yl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1C(=O)C=CC(C)(C)C1c1ncc[nH]1
InChIInChI=1S/C12H14N2O/c1-8-9(15)4-5-12(2,3)10(8)11-13-6-7-14-11/h4-7,10H,1H2,2-3H3,(H,13,14)
InChIKeyAVYIIIQNNCTDLW-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.21
Rot. Bonds1

About 5-(1H-imidazol-2-yl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one

5-(1H-imidazol-2-yl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one (PubChem CID 18320072) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 5-(1H-imidazol-2-yl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(1H-imidazol-2-yl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
PubChem CID18320072
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name5-(1H-imidazol-2-yl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1C(=O)C=CC(C)(C)C1c1ncc[nH]1
InChIInChI=1S/C12H14N2O/c1-8-9(15)4-5-12(2,3)10(8)11-13-6-7-14-11/h4-7,10H,1H2,2-3H3,(H,13,14)
InChIKeyAVYIIIQNNCTDLW-UHFFFAOYSA-N
XLogP2.21
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.21
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 5-(1H-imidazol-2-yl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The IUPAC name of 5-(1H-imidazol-2-yl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one (CID 18320072) is 5-(1H-imidazol-2-yl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one.
What is the SMILES notation for 5-(1H-imidazol-2-yl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The canonical SMILES for 5-(1H-imidazol-2-yl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one is C=C1C(=O)C=CC(C)(C)C1c1ncc[nH]1.
What is the InChIKey of 5-(1H-imidazol-2-yl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The InChIKey is AVYIIIQNNCTDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-8-9(15)4-5-12(2,3)10(8)11-13-6-7-14-11/h4-7,10H,1H2,2-3H3,(H,13,14).
What are the key properties of 5-(1H-imidazol-2-yl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
5-(1H-imidazol-2-yl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one has a molecular weight of 202.26 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-imidazol-2-yl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one is sourced from PubChem (CID 18320072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).