(E)-3-(2,3-dichlorophenyl)-1-(3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one

C14H13Cl2NO — CID 173230799

IUPAC(E)-3-(2,3-dichlorophenyl)-1-(3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1Cl)N1CC=CCC1
InChIInChI=1S/C14H13Cl2NO/c15-12-6-4-5-11(14(12)16)7-8-13(18)17-9-2-1-3-10-17/h1-2,4-8H,3,9-10H2/b8-7+
InChIKeyAFOGZEDOPBNDFI-BQYQJAHWSA-N
MW282.17 g/mol
LogP3.80
Rot. Bonds2

About (E)-3-(2,3-dichlorophenyl)-1-(3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one

(E)-3-(2,3-dichlorophenyl)-1-(3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one (PubChem CID 173230799) has the molecular formula C14H13Cl2NO and a molecular weight of 282.17 g/mol. Its IUPAC name is (E)-3-(2,3-dichlorophenyl)-1-(3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,3-dichlorophenyl)-1-(3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one
PubChem CID173230799
Molecular FormulaC14H13Cl2NO
Molecular Weight282.17 g/mol
Exact Mass281.04
IUPAC Name(E)-3-(2,3-dichlorophenyl)-1-(3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1Cl)N1CC=CCC1
InChIInChI=1S/C14H13Cl2NO/c15-12-6-4-5-11(14(12)16)7-8-13(18)17-9-2-1-3-10-17/h1-2,4-8H,3,9-10H2/b8-7+
InChIKeyAFOGZEDOPBNDFI-BQYQJAHWSA-N
XLogP3.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.17
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dichlorophenyl)-1-(3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,3-dichlorophenyl)-1-(3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one (CID 173230799) is (E)-3-(2,3-dichlorophenyl)-1-(3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,3-dichlorophenyl)-1-(3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,3-dichlorophenyl)-1-(3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one is O=C(/C=C/c1cccc(Cl)c1Cl)N1CC=CCC1.
What is the InChIKey of (E)-3-(2,3-dichlorophenyl)-1-(3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one?
The InChIKey is AFOGZEDOPBNDFI-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H13Cl2NO/c15-12-6-4-5-11(14(12)16)7-8-13(18)17-9-2-1-3-10-17/h1-2,4-8H,3,9-10H2/b8-7+.
What are the key properties of (E)-3-(2,3-dichlorophenyl)-1-(3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one?
(E)-3-(2,3-dichlorophenyl)-1-(3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one has a molecular weight of 282.17 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dichlorophenyl)-1-(3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 173230799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).