3-(4-chlorophenyl)-4-(dimethylamino)but-3-en-2-one

C12H14ClNO — CID 4785622

IUPAC3-(4-chlorophenyl)-4-(dimethylamino)but-3-en-2-one
SMILESCC(=O)C(=CN(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO/c1-9(15)12(8-14(2)3)10-4-6-11(13)7-5-10/h4-8H,1-3H3
InChIKeyNQEZMSRBECRTMN-UHFFFAOYSA-N
MW223.70 g/mol
LogP2.83
Rot. Bonds3

About 3-(4-chlorophenyl)-4-(dimethylamino)but-3-en-2-one

3-(4-chlorophenyl)-4-(dimethylamino)but-3-en-2-one (PubChem CID 4785622) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(dimethylamino)but-3-en-2-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(dimethylamino)but-3-en-2-one
PubChem CID4785622
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name3-(4-chlorophenyl)-4-(dimethylamino)but-3-en-2-one
SMILESCC(=O)C(=CN(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO/c1-9(15)12(8-14(2)3)10-4-6-11(13)7-5-10/h4-8H,1-3H3
InChIKeyNQEZMSRBECRTMN-UHFFFAOYSA-N
XLogP2.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-(4-chlorophenyl)-4-(dimethylamino)but-3-en-2-one?
The IUPAC name of 3-(4-chlorophenyl)-4-(dimethylamino)but-3-en-2-one (CID 4785622) is 3-(4-chlorophenyl)-4-(dimethylamino)but-3-en-2-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(dimethylamino)but-3-en-2-one?
The canonical SMILES for 3-(4-chlorophenyl)-4-(dimethylamino)but-3-en-2-one is CC(=O)C(=CN(C)C)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(dimethylamino)but-3-en-2-one?
The InChIKey is NQEZMSRBECRTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c1-9(15)12(8-14(2)3)10-4-6-11(13)7-5-10/h4-8H,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-4-(dimethylamino)but-3-en-2-one?
3-(4-chlorophenyl)-4-(dimethylamino)but-3-en-2-one has a molecular weight of 223.70 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(dimethylamino)but-3-en-2-one is sourced from PubChem (CID 4785622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).