4-[[(5-cyano-2-pyridinyl)amino]methyl]benzoic acid

C14H11N3O2 — CID 24705789

IUPAC4-[[(5-cyano-2-pyridinyl)amino]methyl]benzoic acid
SMILESN#Cc1ccc(NCc2ccc(C(=O)O)cc2)nc1
InChIInChI=1S/C14H11N3O2/c15-7-11-3-6-13(17-9-11)16-8-10-1-4-12(5-2-10)14(18)19/h1-6,9H,8H2,(H,16,17)(H,18,19)
InChIKeyGIKJISVKGCFAPA-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.26
Rot. Bonds4

About 4-[[(5-cyano-2-pyridinyl)amino]methyl]benzoic acid

4-[[(5-cyano-2-pyridinyl)amino]methyl]benzoic acid (PubChem CID 24705789) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 4-[[(5-cyano-2-pyridinyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(5-cyano-2-pyridinyl)amino]methyl]benzoic acid
PubChem CID24705789
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name4-[[(5-cyano-2-pyridinyl)amino]methyl]benzoic acid
SMILESN#Cc1ccc(NCc2ccc(C(=O)O)cc2)nc1
InChIInChI=1S/C14H11N3O2/c15-7-11-3-6-13(17-9-11)16-8-10-1-4-12(5-2-10)14(18)19/h1-6,9H,8H2,(H,16,17)(H,18,19)
InChIKeyGIKJISVKGCFAPA-UHFFFAOYSA-N
XLogP2.26
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-cyano-2-pyridinyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(5-cyano-2-pyridinyl)amino]methyl]benzoic acid (CID 24705789) is 4-[[(5-cyano-2-pyridinyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(5-cyano-2-pyridinyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(5-cyano-2-pyridinyl)amino]methyl]benzoic acid is N#Cc1ccc(NCc2ccc(C(=O)O)cc2)nc1.
What is the InChIKey of 4-[[(5-cyano-2-pyridinyl)amino]methyl]benzoic acid?
The InChIKey is GIKJISVKGCFAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c15-7-11-3-6-13(17-9-11)16-8-10-1-4-12(5-2-10)14(18)19/h1-6,9H,8H2,(H,16,17)(H,18,19).
What are the key properties of 4-[[(5-cyano-2-pyridinyl)amino]methyl]benzoic acid?
4-[[(5-cyano-2-pyridinyl)amino]methyl]benzoic acid has a molecular weight of 253.26 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-cyano-2-pyridinyl)amino]methyl]benzoic acid is sourced from PubChem (CID 24705789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).