sodium 2-[2-(4-chloroanilino)-3-pyridinyl]-2-methylpropanoate

C15H14ClN2NaO2 — CID 23698674

IUPACsodium 2-[2-(4-chloroanilino)-3-pyridinyl]-2-methylpropanoate
SMILESCC(C)(C(=O)[O-])c1cccnc1Nc1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C15H15ClN2O2.Na/c1-15(2,14(19)20)12-4-3-9-17-13(12)18-11-7-5-10(16)6-8-11;/h3-9H,1-2H3,(H,17,18)(H,19,20);/q;+1/p-1
InChIKeyYWCUCJDGERCPND-UHFFFAOYSA-M
MW312.73 g/mol
LogP-0.49
Rot. Bonds4

About sodium 2-[2-(4-chloroanilino)-3-pyridinyl]-2-methylpropanoate

sodium 2-[2-(4-chloroanilino)-3-pyridinyl]-2-methylpropanoate (PubChem CID 23698674) has the molecular formula C15H14ClN2NaO2 and a molecular weight of 312.73 g/mol. Its IUPAC name is sodium 2-[2-(4-chloroanilino)-3-pyridinyl]-2-methylpropanoate.

Molecular Properties

Compound Namesodium 2-[2-(4-chloroanilino)-3-pyridinyl]-2-methylpropanoate
PubChem CID23698674
Molecular FormulaC15H14ClN2NaO2
Molecular Weight312.73 g/mol
Exact Mass312.06
IUPAC Namesodium 2-[2-(4-chloroanilino)-3-pyridinyl]-2-methylpropanoate
SMILESCC(C)(C(=O)[O-])c1cccnc1Nc1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C15H15ClN2O2.Na/c1-15(2,14(19)20)12-4-3-9-17-13(12)18-11-7-5-10(16)6-8-11;/h3-9H,1-2H3,(H,17,18)(H,19,20);/q;+1/p-1
InChIKeyYWCUCJDGERCPND-UHFFFAOYSA-M
XLogP-0.49
TPSA65.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-(4-chloroanilino)-3-pyridinyl]-2-methylpropanoate?
The IUPAC name of sodium 2-[2-(4-chloroanilino)-3-pyridinyl]-2-methylpropanoate (CID 23698674) is sodium 2-[2-(4-chloroanilino)-3-pyridinyl]-2-methylpropanoate.
What is the SMILES notation for sodium 2-[2-(4-chloroanilino)-3-pyridinyl]-2-methylpropanoate?
The canonical SMILES for sodium 2-[2-(4-chloroanilino)-3-pyridinyl]-2-methylpropanoate is CC(C)(C(=O)[O-])c1cccnc1Nc1ccc(Cl)cc1.[Na+].
What is the InChIKey of sodium 2-[2-(4-chloroanilino)-3-pyridinyl]-2-methylpropanoate?
The InChIKey is YWCUCJDGERCPND-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15ClN2O2.Na/c1-15(2,14(19)20)12-4-3-9-17-13(12)18-11-7-5-10(16)6-8-11;/h3-9H,1-2H3,(H,17,18)(H,19,20);/q;+1/p-1.
What are the key properties of sodium 2-[2-(4-chloroanilino)-3-pyridinyl]-2-methylpropanoate?
sodium 2-[2-(4-chloroanilino)-3-pyridinyl]-2-methylpropanoate has a molecular weight of 312.73 g/mol, XLogP of -0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-(4-chloroanilino)-3-pyridinyl]-2-methylpropanoate is sourced from PubChem (CID 23698674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).