1-(2-chloro-4-pyridinyl)-2-(methylamino)prop-2-en-1-one

C9H9ClN2O — CID 140967080

IUPAC1-(2-chloro-4-pyridinyl)-2-(methylamino)prop-2-en-1-one
SMILESC=C(NC)C(=O)c1ccnc(Cl)c1
InChIInChI=1S/C9H9ClN2O/c1-6(11-2)9(13)7-3-4-12-8(10)5-7/h3-5,11H,1H2,2H3
InChIKeyQDVNNEXSCOOFNX-UHFFFAOYSA-N
MW196.64 g/mol
LogP1.65
Rot. Bonds3

About 1-(2-chloro-4-pyridinyl)-2-(methylamino)prop-2-en-1-one

1-(2-chloro-4-pyridinyl)-2-(methylamino)prop-2-en-1-one (PubChem CID 140967080) has the molecular formula C9H9ClN2O and a molecular weight of 196.64 g/mol. Its IUPAC name is 1-(2-chloro-4-pyridinyl)-2-(methylamino)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-chloro-4-pyridinyl)-2-(methylamino)prop-2-en-1-one
PubChem CID140967080
Molecular FormulaC9H9ClN2O
Molecular Weight196.64 g/mol
Exact Mass196.04
IUPAC Name1-(2-chloro-4-pyridinyl)-2-(methylamino)prop-2-en-1-one
SMILESC=C(NC)C(=O)c1ccnc(Cl)c1
InChIInChI=1S/C9H9ClN2O/c1-6(11-2)9(13)7-3-4-12-8(10)5-7/h3-5,11H,1H2,2H3
InChIKeyQDVNNEXSCOOFNX-UHFFFAOYSA-N
XLogP1.65
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.64
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4-pyridinyl)-2-(methylamino)ethanone
CID 82655374
1-(2-chloro-4-pyridinyl)-2,2-dimethylpropan-1-one
CID 24723731
1-(3-bromophenyl)-2-(2-chloro-4-pyridinyl)ethane-1,2-dione
CID 86621740
[5-chloro-2-(methylamino)phenyl]-(2-chloro-4-pyridinyl)methanone
CID 90305435
(2-chloro-4-pyridinyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 89194471
(2-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone
CID 114686077
1-(2-chloro-4-pyridinyl)-2-ethylbutan-1-one
CID 24723737
2-chloro-N-(1-hydroxypropan-2-yl)pyridine-4-carboxamide
CID 60747484
N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-chloropyridine-4-carboxamide
CID 61217075
(2,3,6-trimethylphenyl) 2-chloropyridine-4-carboxylate
CID 47124146
3-[(2-chloropyridine-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid
CID 113263258
propyl 2-chloropyridine-4-carboxylate
CID 24723709

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-pyridinyl)-2-(methylamino)prop-2-en-1-one?
The IUPAC name of 1-(2-chloro-4-pyridinyl)-2-(methylamino)prop-2-en-1-one (CID 140967080) is 1-(2-chloro-4-pyridinyl)-2-(methylamino)prop-2-en-1-one.
What is the SMILES notation for 1-(2-chloro-4-pyridinyl)-2-(methylamino)prop-2-en-1-one?
The canonical SMILES for 1-(2-chloro-4-pyridinyl)-2-(methylamino)prop-2-en-1-one is C=C(NC)C(=O)c1ccnc(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-pyridinyl)-2-(methylamino)prop-2-en-1-one?
The InChIKey is QDVNNEXSCOOFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O/c1-6(11-2)9(13)7-3-4-12-8(10)5-7/h3-5,11H,1H2,2H3.
What are the key properties of 1-(2-chloro-4-pyridinyl)-2-(methylamino)prop-2-en-1-one?
1-(2-chloro-4-pyridinyl)-2-(methylamino)prop-2-en-1-one has a molecular weight of 196.64 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-pyridinyl)-2-(methylamino)prop-2-en-1-one is sourced from PubChem (CID 140967080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).