4-[[(6-cyano-2-pyridinyl)-methylamino]methyl]benzoic acid

C15H13N3O2 — CID 64589145

IUPAC4-[[(6-cyano-2-pyridinyl)-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)c1cccc(C#N)n1
InChIInChI=1S/C15H13N3O2/c1-18(14-4-2-3-13(9-16)17-14)10-11-5-7-12(8-6-11)15(19)20/h2-8H,10H2,1H3,(H,19,20)
InChIKeyNPVGGOGJQIKHHI-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.29
Rot. Bonds4

About 4-[[(6-cyano-2-pyridinyl)-methylamino]methyl]benzoic acid

4-[[(6-cyano-2-pyridinyl)-methylamino]methyl]benzoic acid (PubChem CID 64589145) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 4-[[(6-cyano-2-pyridinyl)-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(6-cyano-2-pyridinyl)-methylamino]methyl]benzoic acid
PubChem CID64589145
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name4-[[(6-cyano-2-pyridinyl)-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)c1cccc(C#N)n1
InChIInChI=1S/C15H13N3O2/c1-18(14-4-2-3-13(9-16)17-14)10-11-5-7-12(8-6-11)15(19)20/h2-8H,10H2,1H3,(H,19,20)
InChIKeyNPVGGOGJQIKHHI-UHFFFAOYSA-N
XLogP2.29
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(6-cyano-2-pyridinyl)-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(6-cyano-2-pyridinyl)-methylamino]methyl]benzoic acid (CID 64589145) is 4-[[(6-cyano-2-pyridinyl)-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(6-cyano-2-pyridinyl)-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(6-cyano-2-pyridinyl)-methylamino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)c1cccc(C#N)n1.
What is the InChIKey of 4-[[(6-cyano-2-pyridinyl)-methylamino]methyl]benzoic acid?
The InChIKey is NPVGGOGJQIKHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-18(14-4-2-3-13(9-16)17-14)10-11-5-7-12(8-6-11)15(19)20/h2-8H,10H2,1H3,(H,19,20).
What are the key properties of 4-[[(6-cyano-2-pyridinyl)-methylamino]methyl]benzoic acid?
4-[[(6-cyano-2-pyridinyl)-methylamino]methyl]benzoic acid has a molecular weight of 267.29 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-cyano-2-pyridinyl)-methylamino]methyl]benzoic acid is sourced from PubChem (CID 64589145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).