1,2-diethyl-2H-pyridin-1-ium-1-carboxylate

C10H15NO2 — CID 67948044

IUPAC1,2-diethyl-2H-pyridin-1-ium-1-carboxylate
SMILESCCC1C=CC=C[N+]1(CC)C(=O)[O-]
InChIInChI=1S/C10H15NO2/c1-3-9-7-5-6-8-11(9,4-2)10(12)13/h5-9H,3-4H2,1-2H3
InChIKeyWKTNALALZKWNHY-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.03
Rot. Bonds2

About 1,2-diethyl-2H-pyridin-1-ium-1-carboxylate

1,2-diethyl-2H-pyridin-1-ium-1-carboxylate (PubChem CID 67948044) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is 1,2-diethyl-2H-pyridin-1-ium-1-carboxylate.

Molecular Properties

Compound Name1,2-diethyl-2H-pyridin-1-ium-1-carboxylate
PubChem CID67948044
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Name1,2-diethyl-2H-pyridin-1-ium-1-carboxylate
SMILESCCC1C=CC=C[N+]1(CC)C(=O)[O-]
InChIInChI=1S/C10H15NO2/c1-3-9-7-5-6-8-11(9,4-2)10(12)13/h5-9H,3-4H2,1-2H3
InChIKeyWKTNALALZKWNHY-UHFFFAOYSA-N
XLogP1.03
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1(2h)-Pyridinecarboxylic acid,2-(2-propenyl)-,methyl ester
CID 13382552
methyl 3-methyl-2-prop-2-enyl-2H-pyridine-1-carboxylate
CID 13382558
methyl 3-bromo-2-prop-2-enyl-2H-pyridine-1-carboxylate
CID 13382561
1(2h)-Pyridinecarboxylic acid,5,6-dihydro-2-(2-propenyl)-,methyl ester
CID 11229141
methyl 2-butyl-2H-pyridine-1-carboxylate
CID 12416609
methyl 2-methyl-2H-pyridine-1-carboxylate
CID 12853358
methyl 2-ethylpyridine-1(2H)-carboxylate
CID 12853359
(r,s)-2-Vinyl-2h-pyridine-1-carboxylic acid methyl ester
CID 12853365
methyl 5-methyl-2-prop-2-enyl-2H-pyridine-1-carboxylate
CID 13382559
Ethyl-1-methoxycarbonyl-4-pyridinium iodide
CID 129655271
ethenyl 2-methyl-2H-pyridine-1-carboxylate
CID 134986100
methyl 2-pent-1-ynyl-2H-pyridine-1-carboxylate
CID 135085469

Frequently Asked Questions

What is the IUPAC name of 1,2-diethyl-2H-pyridin-1-ium-1-carboxylate?
The IUPAC name of 1,2-diethyl-2H-pyridin-1-ium-1-carboxylate (CID 67948044) is 1,2-diethyl-2H-pyridin-1-ium-1-carboxylate.
What is the SMILES notation for 1,2-diethyl-2H-pyridin-1-ium-1-carboxylate?
The canonical SMILES for 1,2-diethyl-2H-pyridin-1-ium-1-carboxylate is CCC1C=CC=C[N+]1(CC)C(=O)[O-].
What is the InChIKey of 1,2-diethyl-2H-pyridin-1-ium-1-carboxylate?
The InChIKey is WKTNALALZKWNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-3-9-7-5-6-8-11(9,4-2)10(12)13/h5-9H,3-4H2,1-2H3.
What are the key properties of 1,2-diethyl-2H-pyridin-1-ium-1-carboxylate?
1,2-diethyl-2H-pyridin-1-ium-1-carboxylate has a molecular weight of 181.24 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethyl-2H-pyridin-1-ium-1-carboxylate is sourced from PubChem (CID 67948044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).