methyl 2-ethyl-1-oxidopyridin-1-ium-3-carboxylate

C9H11NO3 — CID 172753791

IUPACmethyl 2-ethyl-1-oxidopyridin-1-ium-3-carboxylate
SMILESCCc1c(C(=O)OC)ccc[n+]1[O-]
InChIInChI=1S/C9H11NO3/c1-3-8-7(9(11)13-2)5-4-6-10(8)12/h4-6H,3H2,1-2H3
InChIKeyKSUUWZRVWLGPHI-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.67
Rot. Bonds2

About methyl 2-ethyl-1-oxidopyridin-1-ium-3-carboxylate

methyl 2-ethyl-1-oxidopyridin-1-ium-3-carboxylate (PubChem CID 172753791) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is methyl 2-ethyl-1-oxidopyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-1-oxidopyridin-1-ium-3-carboxylate
PubChem CID172753791
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Namemethyl 2-ethyl-1-oxidopyridin-1-ium-3-carboxylate
SMILESCCc1c(C(=O)OC)ccc[n+]1[O-]
InChIInChI=1S/C9H11NO3/c1-3-8-7(9(11)13-2)5-4-6-10(8)12/h4-6H,3H2,1-2H3
InChIKeyKSUUWZRVWLGPHI-UHFFFAOYSA-N
XLogP0.67
TPSA53.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
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CID 15239991
ethyl 1-oxidoquinolin-1-ium-5-carboxylate
CID 102543972
dimethyl 2-propylbenzene-1,3-dicarboxylate
CID 131888710
methyl 2-cyano-3-ethylbenzoate
CID 129259589
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
methyl 2-(2-ethylbutanoyl)benzoate
CID 146010995
methyl 2-ethyl-1-methylpyrrole-3-carboxylate
CID 130719880
methane;methyl 2-propylbenzoate
CID 167647144
methyl 2-amino-3-propanoylbenzoate
CID 134648415
methyl 2-[(2-methylbutylamino)methyl]benzoate
CID 62693703

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-1-oxidopyridin-1-ium-3-carboxylate?
The IUPAC name of methyl 2-ethyl-1-oxidopyridin-1-ium-3-carboxylate (CID 172753791) is methyl 2-ethyl-1-oxidopyridin-1-ium-3-carboxylate.
What is the SMILES notation for methyl 2-ethyl-1-oxidopyridin-1-ium-3-carboxylate?
The canonical SMILES for methyl 2-ethyl-1-oxidopyridin-1-ium-3-carboxylate is CCc1c(C(=O)OC)ccc[n+]1[O-].
What is the InChIKey of methyl 2-ethyl-1-oxidopyridin-1-ium-3-carboxylate?
The InChIKey is KSUUWZRVWLGPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-3-8-7(9(11)13-2)5-4-6-10(8)12/h4-6H,3H2,1-2H3.
What are the key properties of methyl 2-ethyl-1-oxidopyridin-1-ium-3-carboxylate?
methyl 2-ethyl-1-oxidopyridin-1-ium-3-carboxylate has a molecular weight of 181.19 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-1-oxidopyridin-1-ium-3-carboxylate is sourced from PubChem (CID 172753791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).