6-chloro-2-(prop-2-ynoxyamino)pyridine-3-carboxylic acid

C9H7ClN2O3 — CID 130682459

IUPAC6-chloro-2-(prop-2-ynoxyamino)pyridine-3-carboxylic acid
SMILESC#CCONc1nc(Cl)ccc1C(=O)O
InChIInChI=1S/C9H7ClN2O3/c1-2-5-15-12-8-6(9(13)14)3-4-7(10)11-8/h1,3-4H,5H2,(H,11,12)(H,13,14)
InChIKeyMTWIHHXUBUCHKN-UHFFFAOYSA-N
MW226.62 g/mol
LogP1.41
Rot. Bonds4

About 6-chloro-2-(prop-2-ynoxyamino)pyridine-3-carboxylic acid

6-chloro-2-(prop-2-ynoxyamino)pyridine-3-carboxylic acid (PubChem CID 130682459) has the molecular formula C9H7ClN2O3 and a molecular weight of 226.62 g/mol. Its IUPAC name is 6-chloro-2-(prop-2-ynoxyamino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-(prop-2-ynoxyamino)pyridine-3-carboxylic acid
PubChem CID130682459
Molecular FormulaC9H7ClN2O3
Molecular Weight226.62 g/mol
Exact Mass226.01
IUPAC Name6-chloro-2-(prop-2-ynoxyamino)pyridine-3-carboxylic acid
SMILESC#CCONc1nc(Cl)ccc1C(=O)O
InChIInChI=1S/C9H7ClN2O3/c1-2-5-15-12-8-6(9(13)14)3-4-7(10)11-8/h1,3-4H,5H2,(H,11,12)(H,13,14)
InChIKeyMTWIHHXUBUCHKN-UHFFFAOYSA-N
XLogP1.41
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.62
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-(1,3-dihydroxypropan-2-ylamino)pyridine-3-carboxylic acid
CID 65313622
6-chloro-2-(2-phenoxyethylamino)pyridine-3-carboxylic acid
CID 63380096
6-chloro-2-(propan-2-ylamino)pyridine-3-carboxylic acid
CID 63376973
6-chloro-2-[2-(2-hydroxyethoxy)ethylamino]pyridine-3-carboxylic acid
CID 55182902
4-(prop-2-ynoxyamino)benzoic acid
CID 130689659
6-chloro-2-(3,5-dichloroanilino)pyridine-3-carboxylic acid
CID 55224523
6-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]pyridine-3-carboxylic acid
CID 63380401
6-chloro-2-(3-methylbut-2-enylamino)pyridine-3-carboxylic acid
CID 106189848
6-chloro-2-[(5-hydroxy-4-methylpentyl)amino]pyridine-3-carboxylic acid
CID 114152080
6-chloro-2-(pentan-2-ylamino)pyridine-3-carboxylic acid
CID 63376636
6-chloro-2-[[1-(hydroxymethyl)cyclopentyl]amino]pyridine-3-carboxylic acid
CID 114093940
5-bromo-2-(prop-2-ynoxyamino)pyridine-4-carboxylic acid
CID 130658409

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(prop-2-ynoxyamino)pyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-2-(prop-2-ynoxyamino)pyridine-3-carboxylic acid (CID 130682459) is 6-chloro-2-(prop-2-ynoxyamino)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-(prop-2-ynoxyamino)pyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-(prop-2-ynoxyamino)pyridine-3-carboxylic acid is C#CCONc1nc(Cl)ccc1C(=O)O.
What is the InChIKey of 6-chloro-2-(prop-2-ynoxyamino)pyridine-3-carboxylic acid?
The InChIKey is MTWIHHXUBUCHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O3/c1-2-5-15-12-8-6(9(13)14)3-4-7(10)11-8/h1,3-4H,5H2,(H,11,12)(H,13,14).
What are the key properties of 6-chloro-2-(prop-2-ynoxyamino)pyridine-3-carboxylic acid?
6-chloro-2-(prop-2-ynoxyamino)pyridine-3-carboxylic acid has a molecular weight of 226.62 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(prop-2-ynoxyamino)pyridine-3-carboxylic acid is sourced from PubChem (CID 130682459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).