(E)-4-bromo-4-(dimethylamino)but-3-en-2-one

C6H10BrNO — CID 134987321

IUPAC(E)-4-bromo-4-(dimethylamino)but-3-en-2-one
SMILESCC(=O)/C=C(/Br)N(C)C
InChIInChI=1S/C6H10BrNO/c1-5(9)4-6(7)8(2)3/h4H,1-3H3/b6-4-
InChIKeyCSTPGDLDKXQBNJ-XQRVVYSFSA-N
MW192.06 g/mol
LogP1.37
Rot. Bonds2

About (E)-4-bromo-4-(dimethylamino)but-3-en-2-one

(E)-4-bromo-4-(dimethylamino)but-3-en-2-one (PubChem CID 134987321) has the molecular formula C6H10BrNO and a molecular weight of 192.06 g/mol. Its IUPAC name is (E)-4-bromo-4-(dimethylamino)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-bromo-4-(dimethylamino)but-3-en-2-one
PubChem CID134987321
Molecular FormulaC6H10BrNO
Molecular Weight192.06 g/mol
Exact Mass190.99
IUPAC Name(E)-4-bromo-4-(dimethylamino)but-3-en-2-one
SMILESCC(=O)/C=C(/Br)N(C)C
InChIInChI=1S/C6H10BrNO/c1-5(9)4-6(7)8(2)3/h4H,1-3H3/b6-4-
InChIKeyCSTPGDLDKXQBNJ-XQRVVYSFSA-N
XLogP1.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.06
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-bromo-4-(dimethylamino)but-3-en-2-one?
The IUPAC name of (E)-4-bromo-4-(dimethylamino)but-3-en-2-one (CID 134987321) is (E)-4-bromo-4-(dimethylamino)but-3-en-2-one.
What is the SMILES notation for (E)-4-bromo-4-(dimethylamino)but-3-en-2-one?
The canonical SMILES for (E)-4-bromo-4-(dimethylamino)but-3-en-2-one is CC(=O)/C=C(/Br)N(C)C.
What is the InChIKey of (E)-4-bromo-4-(dimethylamino)but-3-en-2-one?
The InChIKey is CSTPGDLDKXQBNJ-XQRVVYSFSA-N. The full InChI is InChI=1S/C6H10BrNO/c1-5(9)4-6(7)8(2)3/h4H,1-3H3/b6-4-.
What are the key properties of (E)-4-bromo-4-(dimethylamino)but-3-en-2-one?
(E)-4-bromo-4-(dimethylamino)but-3-en-2-one has a molecular weight of 192.06 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-bromo-4-(dimethylamino)but-3-en-2-one is sourced from PubChem (CID 134987321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).