diazanium;3-chloropyridine-2-carboxylate;ethanolate

C8H16ClN3O3 — CID 141333472

IUPACdiazanium;3-chloropyridine-2-carboxylate;ethanolate
SMILESCC[O-].O=C([O-])c1ncccc1Cl.[NH4+].[NH4+]
InChIInChI=1S/C6H4ClNO2.C2H5O.2H3N/c7-4-2-1-3-8-5(4)6(9)10;1-2-3;;/h1-3H,(H,9,10);2H2,1H3;2*1H3/q;-1;;/p+1
InChIKeyUZKHZKIXPJCGRJ-UHFFFAOYSA-O
MW237.69 g/mol
LogP0.22
Rot. Bonds1

About diazanium;3-chloropyridine-2-carboxylate;ethanolate

diazanium;3-chloropyridine-2-carboxylate;ethanolate (PubChem CID 141333472) has the molecular formula C8H16ClN3O3 and a molecular weight of 237.69 g/mol. Its IUPAC name is diazanium;3-chloropyridine-2-carboxylate;ethanolate.

Molecular Properties

Compound Namediazanium;3-chloropyridine-2-carboxylate;ethanolate
PubChem CID141333472
Molecular FormulaC8H16ClN3O3
Molecular Weight237.69 g/mol
Exact Mass237.09
IUPAC Namediazanium;3-chloropyridine-2-carboxylate;ethanolate
SMILESCC[O-].O=C([O-])c1ncccc1Cl.[NH4+].[NH4+]
InChIInChI=1S/C6H4ClNO2.C2H5O.2H3N/c7-4-2-1-3-8-5(4)6(9)10;1-2-3;;/h1-3H,(H,9,10);2H2,1H3;2*1H3/q;-1;;/p+1
InChIKeyUZKHZKIXPJCGRJ-UHFFFAOYSA-O
XLogP0.22
TPSA149.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-2-pyridinyl)propan-1-one
CID 67986834
3-chloropyridine-2-carbonyl chloride
CID 45081497
(2-chlorophenyl)-(3-chloro-2-pyridinyl)methanone
CID 103443193
3,4-dichloropyridine-2-carboxylate;triethylazanium
CID 141267432
3-chloro-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 175833514
bis(ethane-1,2-diamine);bis(palladium(2+));bis(pyridine-2,3-dicarboxylate);tetrahydrate
CID 139158745
tetraazanium;3,4-dichloropyridine-2-carboxylate;tris(propan-2-olate)
CID 141226977
(3-chloro-2-pyridinyl)-(3,5-dimethylphenyl)methanone
CID 103443191
1-(3-chloro-2-pyridinyl)-4,4,4-trifluorobutan-1-one
CID 103443231
sodium 3-methoxypyridine-2-carboxylate
CID 66803094
lithium 2-(3-chloro-2-pyridinyl)acetate
CID 133054150
potassium 3-methoxypyridine-2-carboxylate
CID 159434407

Frequently Asked Questions

What is the IUPAC name of diazanium;3-chloropyridine-2-carboxylate;ethanolate?
The IUPAC name of diazanium;3-chloropyridine-2-carboxylate;ethanolate (CID 141333472) is diazanium;3-chloropyridine-2-carboxylate;ethanolate.
What is the SMILES notation for diazanium;3-chloropyridine-2-carboxylate;ethanolate?
The canonical SMILES for diazanium;3-chloropyridine-2-carboxylate;ethanolate is CC[O-].O=C([O-])c1ncccc1Cl.[NH4+].[NH4+].
What is the InChIKey of diazanium;3-chloropyridine-2-carboxylate;ethanolate?
The InChIKey is UZKHZKIXPJCGRJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H4ClNO2.C2H5O.2H3N/c7-4-2-1-3-8-5(4)6(9)10;1-2-3;;/h1-3H,(H,9,10);2H2,1H3;2*1H3/q;-1;;/p+1.
What are the key properties of diazanium;3-chloropyridine-2-carboxylate;ethanolate?
diazanium;3-chloropyridine-2-carboxylate;ethanolate has a molecular weight of 237.69 g/mol, XLogP of 0.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;3-chloropyridine-2-carboxylate;ethanolate is sourced from PubChem (CID 141333472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).