methyl 4-acetyl-2,3-dihydro-1H-pyrazine-5-carboxylate

C8H12N2O3 — CID 15508342

IUPACmethyl 4-acetyl-2,3-dihydro-1H-pyrazine-5-carboxylate
SMILESCOC(=O)C1=CNCCN1C(C)=O
InChIInChI=1S/C8H12N2O3/c1-6(11)10-4-3-9-5-7(10)8(12)13-2/h5,9H,3-4H2,1-2H3
InChIKeyKTIHAXUVHMDOCQ-UHFFFAOYSA-N
MW184.19 g/mol
LogP-0.55
Rot. Bonds1

About methyl 4-acetyl-2,3-dihydro-1H-pyrazine-5-carboxylate

methyl 4-acetyl-2,3-dihydro-1H-pyrazine-5-carboxylate (PubChem CID 15508342) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl 4-acetyl-2,3-dihydro-1H-pyrazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetyl-2,3-dihydro-1H-pyrazine-5-carboxylate
PubChem CID15508342
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Namemethyl 4-acetyl-2,3-dihydro-1H-pyrazine-5-carboxylate
SMILESCOC(=O)C1=CNCCN1C(C)=O
InChIInChI=1S/C8H12N2O3/c1-6(11)10-4-3-9-5-7(10)8(12)13-2/h5,9H,3-4H2,1-2H3
InChIKeyKTIHAXUVHMDOCQ-UHFFFAOYSA-N
XLogP-0.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyl-2,3-dihydro-1H-pyrazine-5-carboxylate?
The IUPAC name of methyl 4-acetyl-2,3-dihydro-1H-pyrazine-5-carboxylate (CID 15508342) is methyl 4-acetyl-2,3-dihydro-1H-pyrazine-5-carboxylate.
What is the SMILES notation for methyl 4-acetyl-2,3-dihydro-1H-pyrazine-5-carboxylate?
The canonical SMILES for methyl 4-acetyl-2,3-dihydro-1H-pyrazine-5-carboxylate is COC(=O)C1=CNCCN1C(C)=O.
What is the InChIKey of methyl 4-acetyl-2,3-dihydro-1H-pyrazine-5-carboxylate?
The InChIKey is KTIHAXUVHMDOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-6(11)10-4-3-9-5-7(10)8(12)13-2/h5,9H,3-4H2,1-2H3.
What are the key properties of methyl 4-acetyl-2,3-dihydro-1H-pyrazine-5-carboxylate?
methyl 4-acetyl-2,3-dihydro-1H-pyrazine-5-carboxylate has a molecular weight of 184.19 g/mol, XLogP of -0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyl-2,3-dihydro-1H-pyrazine-5-carboxylate is sourced from PubChem (CID 15508342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).