3-cyanatopyridine-2-carboxylic acid

C7H4N2O3 — CID 130739739

IUPAC3-cyanatopyridine-2-carboxylic acid
SMILESN#COc1cccnc1C(=O)O
InChIInChI=1S/C7H4N2O3/c8-4-12-5-2-1-3-9-6(5)7(10)11/h1-3H,(H,10,11)
InChIKeySGKIBRDWGMWHGB-UHFFFAOYSA-N
MW164.12 g/mol
LogP0.64
Rot. Bonds2

About 3-cyanatopyridine-2-carboxylic acid

3-cyanatopyridine-2-carboxylic acid (PubChem CID 130739739) has the molecular formula C7H4N2O3 and a molecular weight of 164.12 g/mol. Its IUPAC name is 3-cyanatopyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-cyanatopyridine-2-carboxylic acid
PubChem CID130739739
Molecular FormulaC7H4N2O3
Molecular Weight164.12 g/mol
Exact Mass164.02
IUPAC Name3-cyanatopyridine-2-carboxylic acid
SMILESN#COc1cccnc1C(=O)O
InChIInChI=1S/C7H4N2O3/c8-4-12-5-2-1-3-9-6(5)7(10)11/h1-3H,(H,10,11)
InChIKeySGKIBRDWGMWHGB-UHFFFAOYSA-N
XLogP0.64
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.12
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

3-[2-(cyanomethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid
CID 61380031
3-[(6-cyano-2-pyridinyl)oxy]pyridine-2-carboxylic acid
CID 64588607
3-(1,2,2-trifluoroethoxy)pyridine-2-carboxylic acid
CID 175397077
3-(3-aminopropoxy)pyridine-2-carboxylic acid
CID 63654419
3-[tert-butyl(dimethyl)silyl]oxypyridine-2-carboxylic acid
CID 156632330
3-(4-carboxybutoxy)pyridine-2-carboxylic acid
CID 69472866
3-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]pyridine-2-carboxylic acid
CID 61380366
3-(4-cyano-1,3-dimethylpyrazol-5-yl)oxypyridine-2-carboxylic acid
CID 63758399
pyridine-2,3-dicarboxylic acid
CID 1066
3-[2-oxo-2-(pyrimidin-2-ylamino)ethoxy]pyridine-2-carboxylic acid
CID 61380261
3-hydroxypyridine-2-carboxylic acid;3-methoxypyridine-2-carboxylic acid;methyl 3-methoxypyridine-2-carboxylate
CID 162061282
3-[(3,5-dimethylphenyl)methoxy]pyridine-2-carboxylic acid
CID 61380273

Frequently Asked Questions

What is the IUPAC name of 3-cyanatopyridine-2-carboxylic acid?
The IUPAC name of 3-cyanatopyridine-2-carboxylic acid (CID 130739739) is 3-cyanatopyridine-2-carboxylic acid.
What is the SMILES notation for 3-cyanatopyridine-2-carboxylic acid?
The canonical SMILES for 3-cyanatopyridine-2-carboxylic acid is N#COc1cccnc1C(=O)O.
What is the InChIKey of 3-cyanatopyridine-2-carboxylic acid?
The InChIKey is SGKIBRDWGMWHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O3/c8-4-12-5-2-1-3-9-6(5)7(10)11/h1-3H,(H,10,11).
What are the key properties of 3-cyanatopyridine-2-carboxylic acid?
3-cyanatopyridine-2-carboxylic acid has a molecular weight of 164.12 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanatopyridine-2-carboxylic acid is sourced from PubChem (CID 130739739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).