1-(4-bromoimidazol-1-yl)-3-(dimethylamino)prop-2-en-1-one

C8H10BrN3O — CID 91542799

IUPAC1-(4-bromoimidazol-1-yl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)C=CC(=O)n1cnc(Br)c1
InChIInChI=1S/C8H10BrN3O/c1-11(2)4-3-8(13)12-5-7(9)10-6-12/h3-6H,1-2H3
InChIKeyFKOVVHUGFCHPIF-UHFFFAOYSA-N
MW244.09 g/mol
LogP1.36
Rot. Bonds2

About 1-(4-bromoimidazol-1-yl)-3-(dimethylamino)prop-2-en-1-one

1-(4-bromoimidazol-1-yl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 91542799) has the molecular formula C8H10BrN3O and a molecular weight of 244.09 g/mol. Its IUPAC name is 1-(4-bromoimidazol-1-yl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-bromoimidazol-1-yl)-3-(dimethylamino)prop-2-en-1-one
PubChem CID91542799
Molecular FormulaC8H10BrN3O
Molecular Weight244.09 g/mol
Exact Mass243.00
IUPAC Name1-(4-bromoimidazol-1-yl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)C=CC(=O)n1cnc(Br)c1
InChIInChI=1S/C8H10BrN3O/c1-11(2)4-3-8(13)12-5-7(9)10-6-12/h3-6H,1-2H3
InChIKeyFKOVVHUGFCHPIF-UHFFFAOYSA-N
XLogP1.36
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 51.36
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 1-(4-bromoimidazol-1-yl)-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of 1-(4-bromoimidazol-1-yl)-3-(dimethylamino)prop-2-en-1-one (CID 91542799) is 1-(4-bromoimidazol-1-yl)-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for 1-(4-bromoimidazol-1-yl)-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for 1-(4-bromoimidazol-1-yl)-3-(dimethylamino)prop-2-en-1-one is CN(C)C=CC(=O)n1cnc(Br)c1.
What is the InChIKey of 1-(4-bromoimidazol-1-yl)-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is FKOVVHUGFCHPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3O/c1-11(2)4-3-8(13)12-5-7(9)10-6-12/h3-6H,1-2H3.
What are the key properties of 1-(4-bromoimidazol-1-yl)-3-(dimethylamino)prop-2-en-1-one?
1-(4-bromoimidazol-1-yl)-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 244.09 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromoimidazol-1-yl)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 91542799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).