sodium 6-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyridine-2-carboxylate

C17H15ClNNaO3 — CID 23690284

IUPACsodium 6-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(Cc2cc(Cl)ccc2OCC2CC2)n1.[Na+]
InChIInChI=1S/C17H16ClNO3.Na/c18-13-6-7-16(22-10-11-4-5-11)12(8-13)9-14-2-1-3-15(19-14)17(20)21;/h1-3,6-8,11H,4-5,9-10H2,(H,20,21);/q;+1/p-1
InChIKeyKMJMIFRGHKSHKI-UHFFFAOYSA-M
MW339.75 g/mol
LogP-0.52
Rot. Bonds6

About sodium 6-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyridine-2-carboxylate

sodium 6-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyridine-2-carboxylate (PubChem CID 23690284) has the molecular formula C17H15ClNNaO3 and a molecular weight of 339.75 g/mol. Its IUPAC name is sodium 6-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namesodium 6-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyridine-2-carboxylate
PubChem CID23690284
Molecular FormulaC17H15ClNNaO3
Molecular Weight339.75 g/mol
Exact Mass339.06
IUPAC Namesodium 6-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(Cc2cc(Cl)ccc2OCC2CC2)n1.[Na+]
InChIInChI=1S/C17H16ClNO3.Na/c18-13-6-7-16(22-10-11-4-5-11)12(8-13)9-14-2-1-3-15(19-14)17(20)21;/h1-3,6-8,11H,4-5,9-10H2,(H,20,21);/q;+1/p-1
InChIKeyKMJMIFRGHKSHKI-UHFFFAOYSA-M
XLogP-0.52
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.75
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 6-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyridine-2-carboxylate?
The IUPAC name of sodium 6-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyridine-2-carboxylate (CID 23690284) is sodium 6-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for sodium 6-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyridine-2-carboxylate?
The canonical SMILES for sodium 6-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyridine-2-carboxylate is O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCC2CC2)n1.[Na+].
What is the InChIKey of sodium 6-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyridine-2-carboxylate?
The InChIKey is KMJMIFRGHKSHKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16ClNO3.Na/c18-13-6-7-16(22-10-11-4-5-11)12(8-13)9-14-2-1-3-15(19-14)17(20)21;/h1-3,6-8,11H,4-5,9-10H2,(H,20,21);/q;+1/p-1.
What are the key properties of sodium 6-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyridine-2-carboxylate?
sodium 6-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyridine-2-carboxylate has a molecular weight of 339.75 g/mol, XLogP of -0.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 23690284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).