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

C14H11N3O2 — CID 113442768

IUPAC4-[(6-cyano-2-pyridinyl)-methylamino]benzoic acid
SMILESCN(c1ccc(C(=O)O)cc1)c1cccc(C#N)n1
InChIInChI=1S/C14H11N3O2/c1-17(13-4-2-3-11(9-15)16-13)12-7-5-10(6-8-12)14(18)19/h2-8H,1H3,(H,18,19)
InChIKeySYOKGNAAWXAGRI-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.42
Rot. Bonds3

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

4-[(6-cyano-2-pyridinyl)-methylamino]benzoic acid (PubChem CID 113442768) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 4-[(6-cyano-2-pyridinyl)-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(6-cyano-2-pyridinyl)-methylamino]benzoic acid
PubChem CID113442768
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name4-[(6-cyano-2-pyridinyl)-methylamino]benzoic acid
SMILESCN(c1ccc(C(=O)O)cc1)c1cccc(C#N)n1
InChIInChI=1S/C14H11N3O2/c1-17(13-4-2-3-11(9-15)16-13)12-7-5-10(6-8-12)14(18)19/h2-8H,1H3,(H,18,19)
InChIKeySYOKGNAAWXAGRI-UHFFFAOYSA-N
XLogP2.42
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(6-cyano-2-pyridinyl)-methylamino]methyl]benzoic acid
CID 64589145
2-[(6-cyano-2-pyridinyl)-methylamino]acetic acid
CID 64587752
4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoic acid
CID 15108255
6-[amino(methyl)amino]pyridine-2-carbonitrile
CID 53404430
tert-butyl N-[2-[(6-cyano-2-pyridinyl)-methylamino]ethyl]-N-methylcarbamate
CID 86814417
4-[[(6-cyano-2-pyridinyl)amino]methyl]benzoic acid
CID 64588346
4-[(2-methoxycarbonylpyrimidin-4-yl)-methylamino]benzoic acid
CID 104698475
3-[(6-cyano-2-pyridinyl)-propan-2-ylamino]propanoic acid
CID 64588348
4-[(3-chloro-4-cyano-2-pyridinyl)-methylamino]benzoic acid
CID 107056589
3-chloro-6-(3-cyano-N-methylanilino)pyridine-2-carboxylic acid
CID 62982531
4-(N-methylanilino)benzoic acid;1-[4-(N-methylanilino)phenyl]ethanone
CID 159806188
benzoic acid;N-methyl-N-phenylaniline
CID 158055475

Frequently Asked Questions

What is the IUPAC name of 4-[(6-cyano-2-pyridinyl)-methylamino]benzoic acid?
The IUPAC name of 4-[(6-cyano-2-pyridinyl)-methylamino]benzoic acid (CID 113442768) is 4-[(6-cyano-2-pyridinyl)-methylamino]benzoic acid.
What is the SMILES notation for 4-[(6-cyano-2-pyridinyl)-methylamino]benzoic acid?
The canonical SMILES for 4-[(6-cyano-2-pyridinyl)-methylamino]benzoic acid is CN(c1ccc(C(=O)O)cc1)c1cccc(C#N)n1.
What is the InChIKey of 4-[(6-cyano-2-pyridinyl)-methylamino]benzoic acid?
The InChIKey is SYOKGNAAWXAGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c1-17(13-4-2-3-11(9-15)16-13)12-7-5-10(6-8-12)14(18)19/h2-8H,1H3,(H,18,19).
What are the key properties of 4-[(6-cyano-2-pyridinyl)-methylamino]benzoic acid?
4-[(6-cyano-2-pyridinyl)-methylamino]benzoic acid has a molecular weight of 253.26 g/mol, XLogP of 2.42, 3 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]benzoic acid is sourced from PubChem (CID 113442768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).