(E)-1,1,1-trichloro-4-(dimethylamino)but-3-en-2-one

C6H8Cl3NO — CID 2333345

IUPAC(E)-1,1,1-trichloro-4-(dimethylamino)but-3-en-2-one
SMILESCN(C)/C=C/C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl3NO/c1-10(2)4-3-5(11)6(7,8)9/h3-4H,1-2H3/b4-3+
InChIKeyAWXKVAHJMRKYBX-ONEGZZNKSA-N
MW216.50 g/mol
LogP2.00
Rot. Bonds2

About (E)-1,1,1-trichloro-4-(dimethylamino)but-3-en-2-one

(E)-1,1,1-trichloro-4-(dimethylamino)but-3-en-2-one (PubChem CID 2333345) has the molecular formula C6H8Cl3NO and a molecular weight of 216.50 g/mol. Its IUPAC name is (E)-1,1,1-trichloro-4-(dimethylamino)but-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trichloro-4-(dimethylamino)but-3-en-2-one
PubChem CID2333345
Molecular FormulaC6H8Cl3NO
Molecular Weight216.50 g/mol
Exact Mass214.97
IUPAC Name(E)-1,1,1-trichloro-4-(dimethylamino)but-3-en-2-one
SMILESCN(C)/C=C/C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl3NO/c1-10(2)4-3-5(11)6(7,8)9/h3-4H,1-2H3/b4-3+
InChIKeyAWXKVAHJMRKYBX-ONEGZZNKSA-N
XLogP2.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.50
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Pyridine, 3,5-dichloro-1,4-dihydro-1-methyl-4-oxo-
CID 3695034
Pyridine, 2-chloro-1,4-dihydro-1-methyl-4-oxo-
CID 123233898
Pyridine, 2,3,5-trichloro-1,4-dihydro-1-methyl-4-oxo-
CID 3755144
(e)-4-(Butylmethylamino)-1,1,1-trichloro-3-buten-2-one
CID 129706895
1,1,1-Trichloro-4-(diethylamino)-3-buten-2-one
CID 3643371
(3E)-1,1,1-Trichloro-4-(diethylamino)but-3-EN-2-one
CID 2303877
(3E)-1,1,1-trichloro-4-(diisopropylamino)-3-buten-2-one
CID 12653380
(2-Acetylvinyl)trimethylammonium chloride
CID 129805089
trimethyl-[(E)-3-oxobut-1-enyl]azanium chloride
CID 131236732
(E)-1-chloro-4-(dimethylamino)-1,1-difluorobut-3-en-2-one
CID 2341909
1-Chloro-4-(dimethylamino)-1,1-difluorobut-3-en-2-one
CID 4456238
1,1,1-Trichloro-4-(dimethylamino)but-3-en-2-one
CID 3263554

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trichloro-4-(dimethylamino)but-3-en-2-one?
The IUPAC name of (E)-1,1,1-trichloro-4-(dimethylamino)but-3-en-2-one (CID 2333345) is (E)-1,1,1-trichloro-4-(dimethylamino)but-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trichloro-4-(dimethylamino)but-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trichloro-4-(dimethylamino)but-3-en-2-one is CN(C)/C=C/C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of (E)-1,1,1-trichloro-4-(dimethylamino)but-3-en-2-one?
The InChIKey is AWXKVAHJMRKYBX-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H8Cl3NO/c1-10(2)4-3-5(11)6(7,8)9/h3-4H,1-2H3/b4-3+.
What are the key properties of (E)-1,1,1-trichloro-4-(dimethylamino)but-3-en-2-one?
(E)-1,1,1-trichloro-4-(dimethylamino)but-3-en-2-one has a molecular weight of 216.50 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trichloro-4-(dimethylamino)but-3-en-2-one is sourced from PubChem (CID 2333345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).