ethyl 1,2-dihydropyridin-1-ium-1-carboxylate

C8H12NO2+ — CID 142079375

IUPACethyl 1,2-dihydropyridin-1-ium-1-carboxylate
SMILESCCOC(=O)[NH+]1C=CC=CC1
InChIInChI=1S/C8H11NO2/c1-2-11-8(10)9-6-4-3-5-7-9/h3-6H,2,7H2,1H3/p+1
InChIKeyQQJYBYUSURJAFG-UHFFFAOYSA-O
MW154.19 g/mol
LogP0.11
Rot. Bonds1

About ethyl 1,2-dihydropyridin-1-ium-1-carboxylate

ethyl 1,2-dihydropyridin-1-ium-1-carboxylate (PubChem CID 142079375) has the molecular formula C8H12NO2+ and a molecular weight of 154.19 g/mol. Its IUPAC name is ethyl 1,2-dihydropyridin-1-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 1,2-dihydropyridin-1-ium-1-carboxylate
PubChem CID142079375
Molecular FormulaC8H12NO2+
Molecular Weight154.19 g/mol
Exact Mass154.09
IUPAC Nameethyl 1,2-dihydropyridin-1-ium-1-carboxylate
SMILESCCOC(=O)[NH+]1C=CC=CC1
InChIInChI=1S/C8H11NO2/c1-2-11-8(10)9-6-4-3-5-7-9/h3-6H,2,7H2,1H3/p+1
InChIKeyQQJYBYUSURJAFG-UHFFFAOYSA-O
XLogP0.11
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.19
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl pyridine-1(2H)-carboxylate
CID 12371301
propan-2-yl 2H-pyridine-1-carboxylate
CID 69643800
ethyl N-[(1E,3E)-penta-1,3-dienyl]carbamate
CID 12298475
ethyl 4-amino-2H-pyridine-1-carboxylate
CID 22621949
butyl 2H-pyridine-1-carboxylate
CID 67412830
ethyl 2H-pyridine-1-carboxylate;dihydrochloride
CID 69183727
Propyl penta-1,3-dien-1-ylcarbamate
CID 71422705
propyl N-[(1E)-buta-1,3-dienyl]carbamate
CID 89306638
propyl N-buta-1,3-dienylcarbamate
CID 140603452
2-methylpropyl 2H-pyridine-1-carboxylate
CID 141076366
(1-methyl-2H-pyridin-2-yl) N-methylcarbamate
CID 141092728
but-2-ynyl 2H-pyridine-1-carboxylate
CID 141267829

Frequently Asked Questions

What is the IUPAC name of ethyl 1,2-dihydropyridin-1-ium-1-carboxylate?
The IUPAC name of ethyl 1,2-dihydropyridin-1-ium-1-carboxylate (CID 142079375) is ethyl 1,2-dihydropyridin-1-ium-1-carboxylate.
What is the SMILES notation for ethyl 1,2-dihydropyridin-1-ium-1-carboxylate?
The canonical SMILES for ethyl 1,2-dihydropyridin-1-ium-1-carboxylate is CCOC(=O)[NH+]1C=CC=CC1.
What is the InChIKey of ethyl 1,2-dihydropyridin-1-ium-1-carboxylate?
The InChIKey is QQJYBYUSURJAFG-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11NO2/c1-2-11-8(10)9-6-4-3-5-7-9/h3-6H,2,7H2,1H3/p+1.
What are the key properties of ethyl 1,2-dihydropyridin-1-ium-1-carboxylate?
ethyl 1,2-dihydropyridin-1-ium-1-carboxylate has a molecular weight of 154.19 g/mol, XLogP of 0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2-dihydropyridin-1-ium-1-carboxylate is sourced from PubChem (CID 142079375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).