Methyl 3-acetylisonicotinate

CAT: 1299-RG-A030527-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RG-A030527-01Size:10 mg

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CAS Number

928714-37-8

Synonyms

Methyl 3-acetylisonicotinate

Molecular Formula

C9H9NO3

Molecular Weight

179.18

Chemical Information

Methyl 3-acetylisonicotinate

CAS Number	928714-37-8
PubChem CID	130744746
IUPAC Name	methyl 3-acetylpyridine-4-carboxylate
Molecular Formula	C9H9NO3
Molecular Weight	179.17
XLogP	0.4
Topological Polar Surface Area	56.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	215

SMILES

CC(=O)C1=C(C=CN=C1)C(=O)OC

InChI

InChI=1S/C9H9NO3/c1-6(11)8-5-10-4-3-7(8)9(12)13-2/h3-5H,1-2H3

InChIKey

RXFYQTCTGSWZKO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 928714-37-8

CID: 130744746

Formula: C9H9NO3

MW: 179.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	179.17
XLogP3	0.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	179.058243149
Monoisotopic Mass	179.058243149
Topological Polar Surface Area	56.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	215
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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