(Z)-3-(4-chloroanilino)-4-(dimethylamino)but-3-en-2-one

C12H15ClN2O — CID 135056566

IUPAC(Z)-3-(4-chloroanilino)-4-(dimethylamino)but-3-en-2-one
SMILESCC(=O)/C(=C/N(C)C)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2O/c1-9(16)12(8-15(2)3)14-11-6-4-10(13)5-7-11/h4-8,14H,1-3H3/b12-8-
InChIKeyKNSWZVNEBLERQZ-WQLSENKSSA-N
MW238.72 g/mol
LogP2.74
Rot. Bonds4

About (Z)-3-(4-chloroanilino)-4-(dimethylamino)but-3-en-2-one

(Z)-3-(4-chloroanilino)-4-(dimethylamino)but-3-en-2-one (PubChem CID 135056566) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is (Z)-3-(4-chloroanilino)-4-(dimethylamino)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-(4-chloroanilino)-4-(dimethylamino)but-3-en-2-one
PubChem CID135056566
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name(Z)-3-(4-chloroanilino)-4-(dimethylamino)but-3-en-2-one
SMILESCC(=O)/C(=C/N(C)C)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2O/c1-9(16)12(8-15(2)3)14-11-6-4-10(13)5-7-11/h4-8,14H,1-3H3/b12-8-
InChIKeyKNSWZVNEBLERQZ-WQLSENKSSA-N
XLogP2.74
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (Z)-3-(4-chloroanilino)-4-(dimethylamino)but-3-en-2-one?
The IUPAC name of (Z)-3-(4-chloroanilino)-4-(dimethylamino)but-3-en-2-one (CID 135056566) is (Z)-3-(4-chloroanilino)-4-(dimethylamino)but-3-en-2-one.
What is the SMILES notation for (Z)-3-(4-chloroanilino)-4-(dimethylamino)but-3-en-2-one?
The canonical SMILES for (Z)-3-(4-chloroanilino)-4-(dimethylamino)but-3-en-2-one is CC(=O)/C(=C/N(C)C)Nc1ccc(Cl)cc1.
What is the InChIKey of (Z)-3-(4-chloroanilino)-4-(dimethylamino)but-3-en-2-one?
The InChIKey is KNSWZVNEBLERQZ-WQLSENKSSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-9(16)12(8-15(2)3)14-11-6-4-10(13)5-7-11/h4-8,14H,1-3H3/b12-8-.
What are the key properties of (Z)-3-(4-chloroanilino)-4-(dimethylamino)but-3-en-2-one?
(Z)-3-(4-chloroanilino)-4-(dimethylamino)but-3-en-2-one has a molecular weight of 238.72 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-chloroanilino)-4-(dimethylamino)but-3-en-2-one is sourced from PubChem (CID 135056566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).