methyl 2-acetyl-2,3-dihydropyridine-5-carboxylate

C9H11NO3 — CID 144887667

IUPACmethyl 2-acetyl-2,3-dihydropyridine-5-carboxylate
SMILESCOC(=O)C1=CCC(C(C)=O)N=C1
InChIInChI=1S/C9H11NO3/c1-6(11)8-4-3-7(5-10-8)9(12)13-2/h3,5,8H,4H2,1-2H3
InChIKeyLCINJTIPLSUSNI-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.52
Rot. Bonds2

About methyl 2-acetyl-2,3-dihydropyridine-5-carboxylate

methyl 2-acetyl-2,3-dihydropyridine-5-carboxylate (PubChem CID 144887667) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is methyl 2-acetyl-2,3-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetyl-2,3-dihydropyridine-5-carboxylate
PubChem CID144887667
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Namemethyl 2-acetyl-2,3-dihydropyridine-5-carboxylate
SMILESCOC(=O)C1=CCC(C(C)=O)N=C1
InChIInChI=1S/C9H11NO3/c1-6(11)8-4-3-7(5-10-8)9(12)13-2/h3,5,8H,4H2,1-2H3
InChIKeyLCINJTIPLSUSNI-UHFFFAOYSA-N
XLogP0.52
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-2,3-dihydropyridine-5-carboxylate?
The IUPAC name of methyl 2-acetyl-2,3-dihydropyridine-5-carboxylate (CID 144887667) is methyl 2-acetyl-2,3-dihydropyridine-5-carboxylate.
What is the SMILES notation for methyl 2-acetyl-2,3-dihydropyridine-5-carboxylate?
The canonical SMILES for methyl 2-acetyl-2,3-dihydropyridine-5-carboxylate is COC(=O)C1=CCC(C(C)=O)N=C1.
What is the InChIKey of methyl 2-acetyl-2,3-dihydropyridine-5-carboxylate?
The InChIKey is LCINJTIPLSUSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-6(11)8-4-3-7(5-10-8)9(12)13-2/h3,5,8H,4H2,1-2H3.
What are the key properties of methyl 2-acetyl-2,3-dihydropyridine-5-carboxylate?
methyl 2-acetyl-2,3-dihydropyridine-5-carboxylate has a molecular weight of 181.19 g/mol, XLogP of 0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-2,3-dihydropyridine-5-carboxylate is sourced from PubChem (CID 144887667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).