6-chloro-2-hexoxypyridine-3-carboxylic acid

C12H16ClNO3 — CID 63376967

IUPAC6-chloro-2-hexoxypyridine-3-carboxylic acid
SMILESCCCCCCOc1nc(Cl)ccc1C(=O)O
InChIInChI=1S/C12H16ClNO3/c1-2-3-4-5-8-17-11-9(12(15)16)6-7-10(13)14-11/h6-7H,2-5,8H2,1H3,(H,15,16)
InChIKeyPLDXWFGHEAACAB-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.39
Rot. Bonds7

About 6-chloro-2-hexoxypyridine-3-carboxylic acid

6-chloro-2-hexoxypyridine-3-carboxylic acid (PubChem CID 63376967) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 6-chloro-2-hexoxypyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-hexoxypyridine-3-carboxylic acid
PubChem CID63376967
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name6-chloro-2-hexoxypyridine-3-carboxylic acid
SMILESCCCCCCOc1nc(Cl)ccc1C(=O)O
InChIInChI=1S/C12H16ClNO3/c1-2-3-4-5-8-17-11-9(12(15)16)6-7-10(13)14-11/h6-7H,2-5,8H2,1H3,(H,15,16)
InChIKeyPLDXWFGHEAACAB-UHFFFAOYSA-N
XLogP3.39
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-(2-propoxyphenoxy)pyridine-3-carboxylic acid
CID 63376427
6-chloro-2-heptoxypyridin-3-amine
CID 115474479
6-methyl-2-propoxypyridine-3-carboxylic acid
CID 62702426
3-chloro-2-heptoxybenzoic acid
CID 112611877
6-chloro-2-[methyl(pentyl)amino]pyridine-3-carboxylic acid
CID 63380325
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191
2-octadecoxyterephthalic acid
CID 142668937
1-chloro-6-octoxynaphthalene-2-carboxylic acid
CID 57123224
2-(3-butoxypropylamino)-6-chloropyridine-3-carboxylic acid
CID 113481133
4-decoxy-2-hexoxybenzoic acid
CID 141156533

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-hexoxypyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-2-hexoxypyridine-3-carboxylic acid (CID 63376967) is 6-chloro-2-hexoxypyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-hexoxypyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-hexoxypyridine-3-carboxylic acid is CCCCCCOc1nc(Cl)ccc1C(=O)O.
What is the InChIKey of 6-chloro-2-hexoxypyridine-3-carboxylic acid?
The InChIKey is PLDXWFGHEAACAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-2-3-4-5-8-17-11-9(12(15)16)6-7-10(13)14-11/h6-7H,2-5,8H2,1H3,(H,15,16).
What are the key properties of 6-chloro-2-hexoxypyridine-3-carboxylic acid?
6-chloro-2-hexoxypyridine-3-carboxylic acid has a molecular weight of 257.72 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-hexoxypyridine-3-carboxylic acid is sourced from PubChem (CID 63376967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).