ethyl 2-methyl-1-oxo-2H-pyridin-1-ium-5-carboxylate

C9H12NO3+ — CID 6332477

IUPACethyl 2-methyl-1-oxo-2H-pyridin-1-ium-5-carboxylate
SMILESCCOC(=O)C1=C[N+](=O)C(C)C=C1
InChIInChI=1S/C9H12NO3/c1-3-13-9(11)8-5-4-7(2)10(12)6-8/h4-7H,3H2,1-2H3/q+1
InChIKeyCTMCWXNTNRIFMG-UHFFFAOYSA-N
MW182.20 g/mol
LogP1.17
Rot. Bonds2

About ethyl 2-methyl-1-oxo-2H-pyridin-1-ium-5-carboxylate

ethyl 2-methyl-1-oxo-2H-pyridin-1-ium-5-carboxylate (PubChem CID 6332477) has the molecular formula C9H12NO3+ and a molecular weight of 182.20 g/mol. Its IUPAC name is ethyl 2-methyl-1-oxo-2H-pyridin-1-ium-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1-oxo-2H-pyridin-1-ium-5-carboxylate
PubChem CID6332477
Molecular FormulaC9H12NO3+
Molecular Weight182.20 g/mol
Exact Mass182.08
IUPAC Nameethyl 2-methyl-1-oxo-2H-pyridin-1-ium-5-carboxylate
SMILESCCOC(=O)C1=C[N+](=O)C(C)C=C1
InChIInChI=1S/C9H12NO3/c1-3-13-9(11)8-5-4-7(2)10(12)6-8/h4-7H,3H2,1-2H3/q+1
InChIKeyCTMCWXNTNRIFMG-UHFFFAOYSA-N
XLogP1.17
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-1-oxo-2H-pyridin-1-ium-5-carboxylate?
The IUPAC name of ethyl 2-methyl-1-oxo-2H-pyridin-1-ium-5-carboxylate (CID 6332477) is ethyl 2-methyl-1-oxo-2H-pyridin-1-ium-5-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1-oxo-2H-pyridin-1-ium-5-carboxylate?
The canonical SMILES for ethyl 2-methyl-1-oxo-2H-pyridin-1-ium-5-carboxylate is CCOC(=O)C1=C[N+](=O)C(C)C=C1.
What is the InChIKey of ethyl 2-methyl-1-oxo-2H-pyridin-1-ium-5-carboxylate?
The InChIKey is CTMCWXNTNRIFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO3/c1-3-13-9(11)8-5-4-7(2)10(12)6-8/h4-7H,3H2,1-2H3/q+1.
What are the key properties of ethyl 2-methyl-1-oxo-2H-pyridin-1-ium-5-carboxylate?
ethyl 2-methyl-1-oxo-2H-pyridin-1-ium-5-carboxylate has a molecular weight of 182.20 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-1-oxo-2H-pyridin-1-ium-5-carboxylate is sourced from PubChem (CID 6332477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).