ethyl 3-aminopyridin-1-ium-4-carboxylate chloride

C8H11ClN2O2 — CID 2736364

IUPACethyl 3-aminopyridin-1-ium-4-carboxylate chloride
SMILESCCOC(=O)c1cc[nH+]cc1N.[Cl-]
InChIInChI=1S/C8H10N2O2.ClH/c1-2-12-8(11)6-3-4-10-5-7(6)9;/h3-5H,2,9H2,1H3;1H
InChIKeyVOOFWRLDVOAYDM-UHFFFAOYSA-N
MW202.64 g/mol
LogP-2.74
Rot. Bonds2

About ethyl 3-aminopyridin-1-ium-4-carboxylate chloride

ethyl 3-aminopyridin-1-ium-4-carboxylate chloride (PubChem CID 2736364) has the molecular formula C8H11ClN2O2 and a molecular weight of 202.64 g/mol. Its IUPAC name is ethyl 3-aminopyridin-1-ium-4-carboxylate chloride.

Molecular Properties

Compound Nameethyl 3-aminopyridin-1-ium-4-carboxylate chloride
PubChem CID2736364
Molecular FormulaC8H11ClN2O2
Molecular Weight202.64 g/mol
Exact Mass202.05
IUPAC Nameethyl 3-aminopyridin-1-ium-4-carboxylate chloride
SMILESCCOC(=O)c1cc[nH+]cc1N.[Cl-]
InChIInChI=1S/C8H10N2O2.ClH/c1-2-12-8(11)6-3-4-10-5-7(6)9;/h3-5H,2,9H2,1H3;1H
InChIKeyVOOFWRLDVOAYDM-UHFFFAOYSA-N
XLogP-2.74
TPSA66.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 5-2.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-amino-2,3-diethoxybenzoate
CID 69259222
ethyl 3-amino-2-fluorobenzoate
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ethyl 5-amino-1H-pyrazol-2-ium-4-carboxylate chloride
CID 136711764
ethyl 4-amino-2,3-dihydroxybenzoate
CID 174666783
ethyl 4,5-diamino-2-methylbenzoate
CID 171024820
ethyl 4-amino-3-fluoro-2-methylbenzoate
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ethyl 2-(2-aminoanilino)benzoate
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ethyl 2-amino-5-(ethoxymethyl)benzoate
CID 79071040
ethyl 4-acetamido-2-aminobenzoate
CID 19006952
diethyl 4-amino-5-hydroxybenzene-1,2-dicarboxylate
CID 19800643
ethyl 4-amino-2-bromo-3-methylbenzoate
CID 171020944
ethyl 5,6-diamino-2-methylpyridine-3-carboxylate
CID 170959467

Frequently Asked Questions

What is the IUPAC name of ethyl 3-aminopyridin-1-ium-4-carboxylate chloride?
The IUPAC name of ethyl 3-aminopyridin-1-ium-4-carboxylate chloride (CID 2736364) is ethyl 3-aminopyridin-1-ium-4-carboxylate chloride.
What is the SMILES notation for ethyl 3-aminopyridin-1-ium-4-carboxylate chloride?
The canonical SMILES for ethyl 3-aminopyridin-1-ium-4-carboxylate chloride is CCOC(=O)c1cc[nH+]cc1N.[Cl-].
What is the InChIKey of ethyl 3-aminopyridin-1-ium-4-carboxylate chloride?
The InChIKey is VOOFWRLDVOAYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2.ClH/c1-2-12-8(11)6-3-4-10-5-7(6)9;/h3-5H,2,9H2,1H3;1H.
What are the key properties of ethyl 3-aminopyridin-1-ium-4-carboxylate chloride?
ethyl 3-aminopyridin-1-ium-4-carboxylate chloride has a molecular weight of 202.64 g/mol, XLogP of -2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-aminopyridin-1-ium-4-carboxylate chloride is sourced from PubChem (CID 2736364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).