(E)-3-(dimethylamino)-1-(2,3,4,5,6-pentadeuteriophenyl)prop-2-en-1-one

C11H13NO — CID 178202080

IUPAC(E)-3-(dimethylamino)-1-(2,3,4,5,6-pentadeuteriophenyl)prop-2-en-1-one
SMILES[2H]c1c([2H])c([2H])c(C(=O)/C=C/N(C)C)c([2H])c1[2H]
InChIInChI=1S/C11H13NO/c1-12(2)9-8-11(13)10-6-4-3-5-7-10/h3-9H,1-2H3/b9-8+/i3D,4D,5D,6D,7D
InChIKeyHUTKDPINCSJXAA-VVBJMPBNSA-N
MW180.26 g/mol
LogP1.94
Rot. Bonds3

About (E)-3-(dimethylamino)-1-(2,3,4,5,6-pentadeuteriophenyl)prop-2-en-1-one

(E)-3-(dimethylamino)-1-(2,3,4,5,6-pentadeuteriophenyl)prop-2-en-1-one (PubChem CID 178202080) has the molecular formula C11H13NO and a molecular weight of 180.26 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-(2,3,4,5,6-pentadeuteriophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-(2,3,4,5,6-pentadeuteriophenyl)prop-2-en-1-one
PubChem CID178202080
Molecular FormulaC11H13NO
Molecular Weight180.26 g/mol
Exact Mass180.13
IUPAC Name(E)-3-(dimethylamino)-1-(2,3,4,5,6-pentadeuteriophenyl)prop-2-en-1-one
SMILES[2H]c1c([2H])c([2H])c(C(=O)/C=C/N(C)C)c([2H])c1[2H]
InChIInChI=1S/C11H13NO/c1-12(2)9-8-11(13)10-6-4-3-5-7-10/h3-9H,1-2H3/b9-8+/i3D,4D,5D,6D,7D
InChIKeyHUTKDPINCSJXAA-VVBJMPBNSA-N
XLogP1.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.26
LogP ≤ 51.94
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 (E)-3-(dimethylamino)-1-(2,3,4,5,6-pentadeuteriophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-(2,3,4,5,6-pentadeuteriophenyl)prop-2-en-1-one (CID 178202080) is (E)-3-(dimethylamino)-1-(2,3,4,5,6-pentadeuteriophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-(2,3,4,5,6-pentadeuteriophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-(2,3,4,5,6-pentadeuteriophenyl)prop-2-en-1-one is [2H]c1c([2H])c([2H])c(C(=O)/C=C/N(C)C)c([2H])c1[2H].
What is the InChIKey of (E)-3-(dimethylamino)-1-(2,3,4,5,6-pentadeuteriophenyl)prop-2-en-1-one?
The InChIKey is HUTKDPINCSJXAA-VVBJMPBNSA-N. The full InChI is InChI=1S/C11H13NO/c1-12(2)9-8-11(13)10-6-4-3-5-7-10/h3-9H,1-2H3/b9-8+/i3D,4D,5D,6D,7D.
What are the key properties of (E)-3-(dimethylamino)-1-(2,3,4,5,6-pentadeuteriophenyl)prop-2-en-1-one?
(E)-3-(dimethylamino)-1-(2,3,4,5,6-pentadeuteriophenyl)prop-2-en-1-one has a molecular weight of 180.26 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-(2,3,4,5,6-pentadeuteriophenyl)prop-2-en-1-one is sourced from PubChem (CID 178202080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).