3-[(6-chloro-2-pyridinyl)oxy]propyl pyridine-3-carboxylate

C14H13ClN2O3 — CID 99800461

IUPAC3-[(6-chloro-2-pyridinyl)oxy]propyl pyridine-3-carboxylate
SMILESO=C(OCCCOc1cccc(Cl)n1)c1cccnc1
InChIInChI=1S/C14H13ClN2O3/c15-12-5-1-6-13(17-12)19-8-3-9-20-14(18)11-4-2-7-16-10-11/h1-2,4-7,10H,3,8-9H2
InChIKeyZQXSJLPWTQNNOO-UHFFFAOYSA-N
MW292.72 g/mol
LogP2.76
Rot. Bonds6

About 3-[(6-chloro-2-pyridinyl)oxy]propyl pyridine-3-carboxylate

3-[(6-chloro-2-pyridinyl)oxy]propyl pyridine-3-carboxylate (PubChem CID 99800461) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is 3-[(6-chloro-2-pyridinyl)oxy]propyl pyridine-3-carboxylate.

Molecular Properties

Compound Name3-[(6-chloro-2-pyridinyl)oxy]propyl pyridine-3-carboxylate
PubChem CID99800461
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Name3-[(6-chloro-2-pyridinyl)oxy]propyl pyridine-3-carboxylate
SMILESO=C(OCCCOc1cccc(Cl)n1)c1cccnc1
InChIInChI=1S/C14H13ClN2O3/c15-12-5-1-6-13(17-12)19-8-3-9-20-14(18)11-4-2-7-16-10-11/h1-2,4-7,10H,3,8-9H2
InChIKeyZQXSJLPWTQNNOO-UHFFFAOYSA-N
XLogP2.76
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

heptyl pyridine-3-carboxylate
CID 531638
3-(dimethylamino)propyl pyridine-3-carboxylate
CID 141402583
8-(3-methoxycarbonylphenoxy)octyl pyridine-3-carboxylate
CID 11531112
3-[4-[(4-chlorophenyl)methoxy]phenyl]propyl pyridine-3-carboxylate
CID 3068165
2-[(6-chloro-2-pyridinyl)oxy]ethanamine
CID 89179047
2-aminoethyl pyridine-3-carboxylate;2,2,2-trifluoroacetic acid
CID 174924266
(3-chlorophenyl)methyl pyridine-3-carboxylate
CID 3463930
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
[4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate
CID 9413213
[(E)-hexadec-9-enyl] pyridine-3-carboxylate
CID 91712082
dodec-9-ynyl pyridine-3-carboxylate
CID 531745
(3-fluoro-3-methylbutyl) pyridine-3-carboxylate
CID 146343265

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-2-pyridinyl)oxy]propyl pyridine-3-carboxylate?
The IUPAC name of 3-[(6-chloro-2-pyridinyl)oxy]propyl pyridine-3-carboxylate (CID 99800461) is 3-[(6-chloro-2-pyridinyl)oxy]propyl pyridine-3-carboxylate.
What is the SMILES notation for 3-[(6-chloro-2-pyridinyl)oxy]propyl pyridine-3-carboxylate?
The canonical SMILES for 3-[(6-chloro-2-pyridinyl)oxy]propyl pyridine-3-carboxylate is O=C(OCCCOc1cccc(Cl)n1)c1cccnc1.
What is the InChIKey of 3-[(6-chloro-2-pyridinyl)oxy]propyl pyridine-3-carboxylate?
The InChIKey is ZQXSJLPWTQNNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c15-12-5-1-6-13(17-12)19-8-3-9-20-14(18)11-4-2-7-16-10-11/h1-2,4-7,10H,3,8-9H2.
What are the key properties of 3-[(6-chloro-2-pyridinyl)oxy]propyl pyridine-3-carboxylate?
3-[(6-chloro-2-pyridinyl)oxy]propyl pyridine-3-carboxylate has a molecular weight of 292.72 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-2-pyridinyl)oxy]propyl pyridine-3-carboxylate is sourced from PubChem (CID 99800461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).