(E)-1-(3-chloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one

C10H11ClN2O — CID 19711146

IUPAC(E)-1-(3-chloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1ccncc1Cl
InChIInChI=1S/C10H11ClN2O/c1-13(2)6-4-10(14)8-3-5-12-7-9(8)11/h3-7H,1-2H3/b6-4+
InChIKeyVUMCCXJQTJNGRI-GQCTYLIASA-N
MW210.66 g/mol
LogP1.99
Rot. Bonds3

About (E)-1-(3-chloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one

(E)-1-(3-chloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 19711146) has the molecular formula C10H11ClN2O and a molecular weight of 210.66 g/mol. Its IUPAC name is (E)-1-(3-chloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-chloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one
PubChem CID19711146
Molecular FormulaC10H11ClN2O
Molecular Weight210.66 g/mol
Exact Mass210.06
IUPAC Name(E)-1-(3-chloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1ccncc1Cl
InChIInChI=1S/C10H11ClN2O/c1-13(2)6-4-10(14)8-3-5-12-7-9(8)11/h3-7H,1-2H3/b6-4+
InChIKeyVUMCCXJQTJNGRI-GQCTYLIASA-N
XLogP1.99
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)-1-(4-ethyl-3-pyridinyl)prop-2-en-1-one
CID 69167062
1-(2,5-dichloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one
CID 86070527
(E)-3-(dimethylamino)-1-(2,4,5-trichlorophenyl)prop-2-en-1-one
CID 155970268
3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one
CID 714531
3-[3-(dimethylamino)prop-2-enoyl]-1H-1,6-naphthyridin-2-one
CID 4101451
methyl 3-chloropyridine-4-carboxylate
CID 15324397
3-chloro-N-methyl-N-phenylpyridine-4-carboxamide
CID 66463019
(E)-3-(dimethylamino)-1-isoquinolin-4-ylprop-2-en-1-one
CID 19431957
3-chloro-N-[1-(dimethylamino)-4-methylpentan-2-yl]pyridine-4-carboxamide
CID 66484293
3-chloro-N-[2-[ethyl(methyl)amino]-2-oxoethyl]pyridine-4-carboxamide
CID 104920297
3-chloro-N-[2-(dimethylamino)-2-oxoethyl]pyridine-4-carboxamide
CID 66464016
N-(3-amino-4-pyridinyl)-3-chloro-N-methylpyridine-4-carboxamide
CID 66462789

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-chloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-chloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one (CID 19711146) is (E)-1-(3-chloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-chloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-chloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C/C(=O)c1ccncc1Cl.
What is the InChIKey of (E)-1-(3-chloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is VUMCCXJQTJNGRI-GQCTYLIASA-N. The full InChI is InChI=1S/C10H11ClN2O/c1-13(2)6-4-10(14)8-3-5-12-7-9(8)11/h3-7H,1-2H3/b6-4+.
What are the key properties of (E)-1-(3-chloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one?
(E)-1-(3-chloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 210.66 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-chloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 19711146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).