1-(2-chloro-4-pyridinyl)-2,2-diethoxyethanone

C11H14ClNO3 — CID 162417624

IUPAC1-(2-chloro-4-pyridinyl)-2,2-diethoxyethanone
SMILESCCOC(OCC)C(=O)c1ccnc(Cl)c1
InChIInChI=1S/C11H14ClNO3/c1-3-15-11(16-4-2)10(14)8-5-6-13-9(12)7-8/h5-7,11H,3-4H2,1-2H3
InChIKeyXRIRJAMWNHMTRY-UHFFFAOYSA-N
MW243.69 g/mol
LogP2.32
Rot. Bonds6

About 1-(2-chloro-4-pyridinyl)-2,2-diethoxyethanone

1-(2-chloro-4-pyridinyl)-2,2-diethoxyethanone (PubChem CID 162417624) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is 1-(2-chloro-4-pyridinyl)-2,2-diethoxyethanone.

Molecular Properties

Compound Name1-(2-chloro-4-pyridinyl)-2,2-diethoxyethanone
PubChem CID162417624
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Name1-(2-chloro-4-pyridinyl)-2,2-diethoxyethanone
SMILESCCOC(OCC)C(=O)c1ccnc(Cl)c1
InChIInChI=1S/C11H14ClNO3/c1-3-15-11(16-4-2)10(14)8-5-6-13-9(12)7-8/h5-7,11H,3-4H2,1-2H3
InChIKeyXRIRJAMWNHMTRY-UHFFFAOYSA-N
XLogP2.32
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4-pyridinyl)-2-ethylbutan-1-one
CID 24723737
1-O-ethyl 5-O-methyl 2-(2-chloropyridine-4-carbonyl)pentanedioate
CID 58496116
propyl 2-chloropyridine-4-carboxylate
CID 24723709
ethyl 2-[(2-chloropyridine-4-carbonyl)amino]propanoate
CID 47368209
2-chloro-N-[(2S)-1-methoxypropan-2-yl]-N-methylpyridine-4-carboxamide
CID 51891752
2-chloro-4-(1-ethylperoxyethenyl)pyridine
CID 88721934
1-(2-chloro-4-pyridinyl)-3-ethylhexan-1-one
CID 131863187
2-chloro-4-[(E)-pent-2-en-3-yl]pyridine
CID 90154949
1-(2-chloro-4-pyridinyl)-2,2-dimethylpropan-1-one
CID 24723731
2-chloro-4-pent-2-en-3-ylpyridine
CID 123768437
1-(2-chloro-4-pyridinyl)-2-(methylamino)ethanone
CID 82655374
2-chloro-N-methyl-N-pentan-2-ylpyridine-4-carboxamide
CID 43430188

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-pyridinyl)-2,2-diethoxyethanone?
The IUPAC name of 1-(2-chloro-4-pyridinyl)-2,2-diethoxyethanone (CID 162417624) is 1-(2-chloro-4-pyridinyl)-2,2-diethoxyethanone.
What is the SMILES notation for 1-(2-chloro-4-pyridinyl)-2,2-diethoxyethanone?
The canonical SMILES for 1-(2-chloro-4-pyridinyl)-2,2-diethoxyethanone is CCOC(OCC)C(=O)c1ccnc(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-pyridinyl)-2,2-diethoxyethanone?
The InChIKey is XRIRJAMWNHMTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c1-3-15-11(16-4-2)10(14)8-5-6-13-9(12)7-8/h5-7,11H,3-4H2,1-2H3.
What are the key properties of 1-(2-chloro-4-pyridinyl)-2,2-diethoxyethanone?
1-(2-chloro-4-pyridinyl)-2,2-diethoxyethanone has a molecular weight of 243.69 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-pyridinyl)-2,2-diethoxyethanone is sourced from PubChem (CID 162417624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).