(E)-3-(dimethylamino)-1-(2,3-dimethylimidazol-4-yl)prop-2-en-1-one

C10H15N3O — CID 22273537

IUPAC(E)-3-(dimethylamino)-1-(2,3-dimethylimidazol-4-yl)prop-2-en-1-one
SMILESCc1ncc(C(=O)/C=C/N(C)C)n1C
InChIInChI=1S/C10H15N3O/c1-8-11-7-9(13(8)4)10(14)5-6-12(2)3/h5-7H,1-4H3/b6-5+
InChIKeyGVAHJJWRUPHVGW-AATRIKPKSA-N
MW193.25 g/mol
LogP0.99
Rot. Bonds3

About (E)-3-(dimethylamino)-1-(2,3-dimethylimidazol-4-yl)prop-2-en-1-one

(E)-3-(dimethylamino)-1-(2,3-dimethylimidazol-4-yl)prop-2-en-1-one (PubChem CID 22273537) has the molecular formula C10H15N3O and a molecular weight of 193.25 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-(2,3-dimethylimidazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-(2,3-dimethylimidazol-4-yl)prop-2-en-1-one
PubChem CID22273537
Molecular FormulaC10H15N3O
Molecular Weight193.25 g/mol
Exact Mass193.12
IUPAC Name(E)-3-(dimethylamino)-1-(2,3-dimethylimidazol-4-yl)prop-2-en-1-one
SMILESCc1ncc(C(=O)/C=C/N(C)C)n1C
InChIInChI=1S/C10H15N3O/c1-8-11-7-9(13(8)4)10(14)5-6-12(2)3/h5-7H,1-4H3/b6-5+
InChIKeyGVAHJJWRUPHVGW-AATRIKPKSA-N
XLogP0.99
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 50.99
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)-3-(dimethylamino)-1-(2,3-dimethylimidazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-(2,3-dimethylimidazol-4-yl)prop-2-en-1-one (CID 22273537) is (E)-3-(dimethylamino)-1-(2,3-dimethylimidazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-(2,3-dimethylimidazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-(2,3-dimethylimidazol-4-yl)prop-2-en-1-one is Cc1ncc(C(=O)/C=C/N(C)C)n1C.
What is the InChIKey of (E)-3-(dimethylamino)-1-(2,3-dimethylimidazol-4-yl)prop-2-en-1-one?
The InChIKey is GVAHJJWRUPHVGW-AATRIKPKSA-N. The full InChI is InChI=1S/C10H15N3O/c1-8-11-7-9(13(8)4)10(14)5-6-12(2)3/h5-7H,1-4H3/b6-5+.
What are the key properties of (E)-3-(dimethylamino)-1-(2,3-dimethylimidazol-4-yl)prop-2-en-1-one?
(E)-3-(dimethylamino)-1-(2,3-dimethylimidazol-4-yl)prop-2-en-1-one has a molecular weight of 193.25 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-(2,3-dimethylimidazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 22273537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).