(E)-3-(2,4-dichlorophenyl)-N-propan-2-ylprop-2-enamide

C12H13Cl2NO — CID 6296043

IUPAC(E)-3-(2,4-dichlorophenyl)-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2NO/c1-8(2)15-12(16)6-4-9-3-5-10(13)7-11(9)14/h3-8H,1-2H3,(H,15,16)/b6-4+
InChIKeyBLVXSVPMZBLJMX-GQCTYLIASA-N
MW258.15 g/mol
LogP3.53
Rot. Bonds3

About (E)-3-(2,4-dichlorophenyl)-N-propan-2-ylprop-2-enamide

(E)-3-(2,4-dichlorophenyl)-N-propan-2-ylprop-2-enamide (PubChem CID 6296043) has the molecular formula C12H13Cl2NO and a molecular weight of 258.15 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-N-propan-2-ylprop-2-enamide
PubChem CID6296043
Molecular FormulaC12H13Cl2NO
Molecular Weight258.15 g/mol
Exact Mass257.04
IUPAC Name(E)-3-(2,4-dichlorophenyl)-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2NO/c1-8(2)15-12(16)6-4-9-3-5-10(13)7-11(9)14/h3-8H,1-2H3,(H,15,16)/b6-4+
InChIKeyBLVXSVPMZBLJMX-GQCTYLIASA-N
XLogP3.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (E)-3-(2,4-dichlorophenyl)-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-propan-2-ylprop-2-enamide (CID 6296043) is (E)-3-(2,4-dichlorophenyl)-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-N-propan-2-ylprop-2-enamide is CC(C)NC(=O)/C=C/c1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-N-propan-2-ylprop-2-enamide?
The InChIKey is BLVXSVPMZBLJMX-GQCTYLIASA-N. The full InChI is InChI=1S/C12H13Cl2NO/c1-8(2)15-12(16)6-4-9-3-5-10(13)7-11(9)14/h3-8H,1-2H3,(H,15,16)/b6-4+.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-N-propan-2-ylprop-2-enamide?
(E)-3-(2,4-dichlorophenyl)-N-propan-2-ylprop-2-enamide has a molecular weight of 258.15 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dichlorophenyl)-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 6296043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).