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

C10H11ClN2O — CID 23537002

IUPAC(E)-1-(3-chloro-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1ncccc1Cl
InChIInChI=1S/C10H11ClN2O/c1-13(2)7-5-9(14)10-8(11)4-3-6-12-10/h3-7H,1-2H3/b7-5+
InChIKeyPMWQBNNMPYRNSF-FNORWQNLSA-N
MW210.66 g/mol
LogP1.99
Rot. Bonds3

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

(E)-1-(3-chloro-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 23537002) has the molecular formula C10H11ClN2O and a molecular weight of 210.66 g/mol. Its IUPAC name is (E)-1-(3-chloro-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-chloro-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one
PubChem CID23537002
Molecular FormulaC10H11ClN2O
Molecular Weight210.66 g/mol
Exact Mass210.06
IUPAC Name(E)-1-(3-chloro-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1ncccc1Cl
InChIInChI=1S/C10H11ClN2O/c1-13(2)7-5-9(14)10-8(11)4-3-6-12-10/h3-7H,1-2H3/b7-5+
InChIKeyPMWQBNNMPYRNSF-FNORWQNLSA-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

2-[3-(dimethylamino)prop-2-enoyl]pyridine-3-carboxylic acid
CID 155344012
3-(dimethylamino)-1-(3-methylpyrazin-2-yl)prop-2-en-1-one
CID 3308641
3-chloropyridine-2-carbonyl chloride
CID 45081497
(E)-1-(3-chloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one
CID 19711146
1-(3-chloro-2-pyridinyl)propan-1-one
CID 67986834
3-(dimethylamino)-1-quinolin-6-ylprop-2-en-1-one
CID 155675024
3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one
CID 714531
(2-chlorophenyl)-(3-chloro-2-pyridinyl)methanone
CID 103443193
(E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one
CID 5399146
1-(2,5-dichloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one
CID 86070527
(E)-1-(3-amino-6-phenylpyrazin-2-yl)-3-(dimethylamino)prop-2-en-1-one
CID 58710587
(E)-3-(dimethylamino)-1-(2,4,5-trichlorophenyl)prop-2-en-1-one
CID 155970268

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-chloro-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-chloro-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one (CID 23537002) is (E)-1-(3-chloro-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-chloro-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-chloro-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C/C(=O)c1ncccc1Cl.
What is the InChIKey of (E)-1-(3-chloro-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is PMWQBNNMPYRNSF-FNORWQNLSA-N. The full InChI is InChI=1S/C10H11ClN2O/c1-13(2)7-5-9(14)10-8(11)4-3-6-12-10/h3-7H,1-2H3/b7-5+.
What are the key properties of (E)-1-(3-chloro-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one?
(E)-1-(3-chloro-2-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-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 23537002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).