(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;ethanol

C12H18N2O2 — CID 141451458

IUPAC(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;ethanol
SMILESCCO.CN(C)/C=C/C(=O)c1cccnc1
InChIInChI=1S/C10H12N2O.C2H6O/c1-12(2)7-5-10(13)9-4-3-6-11-8-9;1-2-3/h3-8H,1-2H3;3H,2H2,1H3/b7-5+;
InChIKeyYXMDNPOJSQRNMG-GZOLSCHFSA-N
MW222.29 g/mol
LogP1.34
Rot. Bonds3

About (E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;ethanol

(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;ethanol (PubChem CID 141451458) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;ethanol.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;ethanol
PubChem CID141451458
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;ethanol
SMILESCCO.CN(C)/C=C/C(=O)c1cccnc1
InChIInChI=1S/C10H12N2O.C2H6O/c1-12(2)7-5-10(13)9-4-3-6-11-8-9;1-2-3/h3-8H,1-2H3;3H,2H2,1H3/b7-5+;
InChIKeyYXMDNPOJSQRNMG-GZOLSCHFSA-N
XLogP1.34
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[bis(prop-2-enyl)amino]-1-pyridin-3-ylprop-2-en-1-one
CID 68572096
3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one
CID 714531
4-oxo-4-pyridin-3-ylbut-2-enoic acid
CID 53427422
(Z)-4-oxo-4-pyridin-3-ylbut-2-enoic acid
CID 167311390
3-(dimethylamino)-1-(4-ethyl-3-pyridinyl)prop-2-en-1-one
CID 69167062
N-(chloromethyl)-N-methylpyridine-3-carboxamide
CID 141227221
5-[3-(dimethylamino)prop-2-enoyl]pyridine-3-carboxylic acid
CID 54113761
(E)-5,5,5-trifluoro-1-pyridin-3-ylpent-2-en-1-one
CID 19554973
3-(dimethylamino)-1-quinolin-6-ylprop-2-en-1-one
CID 155675024
3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one
CID 7017237
(E)-3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one
CID 19807213
3-cyclopropyl-1-pyridin-3-ylprop-2-en-1-one
CID 123858410

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;ethanol?
The IUPAC name of (E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;ethanol (CID 141451458) is (E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;ethanol.
What is the SMILES notation for (E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;ethanol?
The canonical SMILES for (E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;ethanol is CCO.CN(C)/C=C/C(=O)c1cccnc1.
What is the InChIKey of (E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;ethanol?
The InChIKey is YXMDNPOJSQRNMG-GZOLSCHFSA-N. The full InChI is InChI=1S/C10H12N2O.C2H6O/c1-12(2)7-5-10(13)9-4-3-6-11-8-9;1-2-3/h3-8H,1-2H3;3H,2H2,1H3/b7-5+;.
What are the key properties of (E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;ethanol?
(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;ethanol has a molecular weight of 222.29 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;ethanol is sourced from PubChem (CID 141451458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).