5-(pyridin-4-ylmethylamino)benzene-1,3-dicarboxylic acid

C14H12N2O4 — CID 101486213

IUPAC5-(pyridin-4-ylmethylamino)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NCc2ccncc2)cc(C(=O)O)c1
InChIInChI=1S/C14H12N2O4/c17-13(18)10-5-11(14(19)20)7-12(6-10)16-8-9-1-3-15-4-2-9/h1-7,16H,8H2,(H,17,18)(H,19,20)
InChIKeyPXEJNYYPOWNXMB-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.09
Rot. Bonds5

About 5-(pyridin-4-ylmethylamino)benzene-1,3-dicarboxylic acid

5-(pyridin-4-ylmethylamino)benzene-1,3-dicarboxylic acid (PubChem CID 101486213) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 5-(pyridin-4-ylmethylamino)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(pyridin-4-ylmethylamino)benzene-1,3-dicarboxylic acid
PubChem CID101486213
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name5-(pyridin-4-ylmethylamino)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NCc2ccncc2)cc(C(=O)O)c1
InChIInChI=1S/C14H12N2O4/c17-13(18)10-5-11(14(19)20)7-12(6-10)16-8-9-1-3-15-4-2-9/h1-7,16H,8H2,(H,17,18)(H,19,20)
InChIKeyPXEJNYYPOWNXMB-UHFFFAOYSA-N
XLogP2.09
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(pyridin-4-ylmethylamino)benzamide
CID 28650520
4-(pyridin-4-ylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 62710278
5-(pyridin-4-ylmethylamino)pyridine-2-carboxylic acid
CID 12640186
4-chloro-3-(pyridin-4-ylmethylamino)benzoic acid
CID 6471733
2-chloro-4-(pyridin-4-ylmethylamino)benzoic acid
CID 17058958
N-(pyridin-4-ylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 109235489
N-methyl-3-(pyridin-4-ylmethylamino)benzamide
CID 28650269
3,5-dichloro-N-(pyridin-4-ylmethyl)aniline
CID 964331
2,2-dimethyl-3-(pyridin-4-ylmethylamino)propanoic acid
CID 79628858
[4-(pyridin-4-ylmethylamino)phenyl]urea
CID 43744908
2-methyl-1-[4-(pyridin-4-ylmethylamino)phenyl]propan-1-one
CID 95463722
4-[[3-(pyridin-4-ylmethoxy)phenyl]methylamino]benzoic acid
CID 71055489

Frequently Asked Questions

What is the IUPAC name of 5-(pyridin-4-ylmethylamino)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(pyridin-4-ylmethylamino)benzene-1,3-dicarboxylic acid (CID 101486213) is 5-(pyridin-4-ylmethylamino)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(pyridin-4-ylmethylamino)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(pyridin-4-ylmethylamino)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(NCc2ccncc2)cc(C(=O)O)c1.
What is the InChIKey of 5-(pyridin-4-ylmethylamino)benzene-1,3-dicarboxylic acid?
The InChIKey is PXEJNYYPOWNXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c17-13(18)10-5-11(14(19)20)7-12(6-10)16-8-9-1-3-15-4-2-9/h1-7,16H,8H2,(H,17,18)(H,19,20).
What are the key properties of 5-(pyridin-4-ylmethylamino)benzene-1,3-dicarboxylic acid?
5-(pyridin-4-ylmethylamino)benzene-1,3-dicarboxylic acid has a molecular weight of 272.26 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyridin-4-ylmethylamino)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 101486213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).