1,1-dichloro-4-(dimethylamino)-3-methylbut-3-en-2-one

C7H11Cl2NO — CID 175292836

IUPAC1,1-dichloro-4-(dimethylamino)-3-methylbut-3-en-2-one
SMILESCC(=CN(C)C)C(=O)C(Cl)Cl
InChIInChI=1S/C7H11Cl2NO/c1-5(4-10(2)3)6(11)7(8)9/h4,7H,1-3H3
InChIKeyOMQNGFMIIJBTDS-UHFFFAOYSA-N
MW196.08 g/mol
LogP1.82
Rot. Bonds3

About 1,1-dichloro-4-(dimethylamino)-3-methylbut-3-en-2-one

1,1-dichloro-4-(dimethylamino)-3-methylbut-3-en-2-one (PubChem CID 175292836) has the molecular formula C7H11Cl2NO and a molecular weight of 196.08 g/mol. Its IUPAC name is 1,1-dichloro-4-(dimethylamino)-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1,1-dichloro-4-(dimethylamino)-3-methylbut-3-en-2-one
PubChem CID175292836
Molecular FormulaC7H11Cl2NO
Molecular Weight196.08 g/mol
Exact Mass195.02
IUPAC Name1,1-dichloro-4-(dimethylamino)-3-methylbut-3-en-2-one
SMILESCC(=CN(C)C)C(=O)C(Cl)Cl
InChIInChI=1S/C7H11Cl2NO/c1-5(4-10(2)3)6(11)7(8)9/h4,7H,1-3H3
InChIKeyOMQNGFMIIJBTDS-UHFFFAOYSA-N
XLogP1.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.08
LogP ≤ 51.82
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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Frequently Asked Questions

What is the IUPAC name of 1,1-dichloro-4-(dimethylamino)-3-methylbut-3-en-2-one?
The IUPAC name of 1,1-dichloro-4-(dimethylamino)-3-methylbut-3-en-2-one (CID 175292836) is 1,1-dichloro-4-(dimethylamino)-3-methylbut-3-en-2-one.
What is the SMILES notation for 1,1-dichloro-4-(dimethylamino)-3-methylbut-3-en-2-one?
The canonical SMILES for 1,1-dichloro-4-(dimethylamino)-3-methylbut-3-en-2-one is CC(=CN(C)C)C(=O)C(Cl)Cl.
What is the InChIKey of 1,1-dichloro-4-(dimethylamino)-3-methylbut-3-en-2-one?
The InChIKey is OMQNGFMIIJBTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Cl2NO/c1-5(4-10(2)3)6(11)7(8)9/h4,7H,1-3H3.
What are the key properties of 1,1-dichloro-4-(dimethylamino)-3-methylbut-3-en-2-one?
1,1-dichloro-4-(dimethylamino)-3-methylbut-3-en-2-one has a molecular weight of 196.08 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloro-4-(dimethylamino)-3-methylbut-3-en-2-one is sourced from PubChem (CID 175292836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).