(E)-3-(2,5-dichlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one

C15H17Cl2NO2 — CID 102784679

IUPAC(E)-3-(2,5-dichlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one
SMILESCC1CCN(C(=O)/C=C/c2cc(Cl)ccc2Cl)C1CO
InChIInChI=1S/C15H17Cl2NO2/c1-10-6-7-18(14(10)9-19)15(20)5-2-11-8-12(16)3-4-13(11)17/h2-5,8,10,14,19H,6-7,9H2,1H3/b5-2+
InChIKeyHPQRYAMYTLQRQA-GORDUTHDSA-N
MW314.21 g/mol
LogP3.24
Rot. Bonds3

About (E)-3-(2,5-dichlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one

(E)-3-(2,5-dichlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 102784679) has the molecular formula C15H17Cl2NO2 and a molecular weight of 314.21 g/mol. Its IUPAC name is (E)-3-(2,5-dichlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,5-dichlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one
PubChem CID102784679
Molecular FormulaC15H17Cl2NO2
Molecular Weight314.21 g/mol
Exact Mass313.06
IUPAC Name(E)-3-(2,5-dichlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one
SMILESCC1CCN(C(=O)/C=C/c2cc(Cl)ccc2Cl)C1CO
InChIInChI=1S/C15H17Cl2NO2/c1-10-6-7-18(14(10)9-19)15(20)5-2-11-8-12(16)3-4-13(11)17/h2-5,8,10,14,19H,6-7,9H2,1H3/b5-2+
InChIKeyHPQRYAMYTLQRQA-GORDUTHDSA-N
XLogP3.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 53.24
H-Bond Donors ≤ 51
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 (E)-3-(2,5-dichlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,5-dichlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one (CID 102784679) is (E)-3-(2,5-dichlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,5-dichlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,5-dichlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one is CC1CCN(C(=O)/C=C/c2cc(Cl)ccc2Cl)C1CO.
What is the InChIKey of (E)-3-(2,5-dichlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is HPQRYAMYTLQRQA-GORDUTHDSA-N. The full InChI is InChI=1S/C15H17Cl2NO2/c1-10-6-7-18(14(10)9-19)15(20)5-2-11-8-12(16)3-4-13(11)17/h2-5,8,10,14,19H,6-7,9H2,1H3/b5-2+.
What are the key properties of (E)-3-(2,5-dichlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one?
(E)-3-(2,5-dichlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 314.21 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dichlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 102784679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).