3-[2-[(5-cyano-2-pyridinyl)amino]ethyl]benzoic acid

C15H13N3O2 — CID 63795126

IUPAC3-[2-[(5-cyano-2-pyridinyl)amino]ethyl]benzoic acid
SMILESN#Cc1ccc(NCCc2cccc(C(=O)O)c2)nc1
InChIInChI=1S/C15H13N3O2/c16-9-12-4-5-14(18-10-12)17-7-6-11-2-1-3-13(8-11)15(19)20/h1-5,8,10H,6-7H2,(H,17,18)(H,19,20)
InChIKeyBILWAOWHOVIMBQ-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.31
Rot. Bonds5

About 3-[2-[(5-cyano-2-pyridinyl)amino]ethyl]benzoic acid

3-[2-[(5-cyano-2-pyridinyl)amino]ethyl]benzoic acid (PubChem CID 63795126) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 3-[2-[(5-cyano-2-pyridinyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(5-cyano-2-pyridinyl)amino]ethyl]benzoic acid
PubChem CID63795126
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name3-[2-[(5-cyano-2-pyridinyl)amino]ethyl]benzoic acid
SMILESN#Cc1ccc(NCCc2cccc(C(=O)O)c2)nc1
InChIInChI=1S/C15H13N3O2/c16-9-12-4-5-14(18-10-12)17-7-6-11-2-1-3-13(8-11)15(19)20/h1-5,8,10H,6-7H2,(H,17,18)(H,19,20)
InChIKeyBILWAOWHOVIMBQ-UHFFFAOYSA-N
XLogP2.31
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-cyano-2-pyridinyl)amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[(5-cyano-2-pyridinyl)amino]ethyl]benzoic acid (CID 63795126) is 3-[2-[(5-cyano-2-pyridinyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[(5-cyano-2-pyridinyl)amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[(5-cyano-2-pyridinyl)amino]ethyl]benzoic acid is N#Cc1ccc(NCCc2cccc(C(=O)O)c2)nc1.
What is the InChIKey of 3-[2-[(5-cyano-2-pyridinyl)amino]ethyl]benzoic acid?
The InChIKey is BILWAOWHOVIMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c16-9-12-4-5-14(18-10-12)17-7-6-11-2-1-3-13(8-11)15(19)20/h1-5,8,10H,6-7H2,(H,17,18)(H,19,20).
What are the key properties of 3-[2-[(5-cyano-2-pyridinyl)amino]ethyl]benzoic acid?
3-[2-[(5-cyano-2-pyridinyl)amino]ethyl]benzoic acid has a molecular weight of 267.29 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-cyano-2-pyridinyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 63795126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).