5-[4-(cyanomethyl)anilino]pyridine-2-carboxylic acid

C14H11N3O2 — CID 113435915

IUPAC5-[4-(cyanomethyl)anilino]pyridine-2-carboxylic acid
SMILESN#CCc1ccc(Nc2ccc(C(=O)O)nc2)cc1
InChIInChI=1S/C14H11N3O2/c15-8-7-10-1-3-11(4-2-10)17-12-5-6-13(14(18)19)16-9-12/h1-6,9,17H,7H2,(H,18,19)
InChIKeySEBCDUBHHLYBRX-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.59
Rot. Bonds4

About 5-[4-(cyanomethyl)anilino]pyridine-2-carboxylic acid

5-[4-(cyanomethyl)anilino]pyridine-2-carboxylic acid (PubChem CID 113435915) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 5-[4-(cyanomethyl)anilino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(cyanomethyl)anilino]pyridine-2-carboxylic acid
PubChem CID113435915
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name5-[4-(cyanomethyl)anilino]pyridine-2-carboxylic acid
SMILESN#CCc1ccc(Nc2ccc(C(=O)O)nc2)cc1
InChIInChI=1S/C14H11N3O2/c15-8-7-10-1-3-11(4-2-10)17-12-5-6-13(14(18)19)16-9-12/h1-6,9,17H,7H2,(H,18,19)
InChIKeySEBCDUBHHLYBRX-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile
CID 170886404
N-[4-(cyanomethyl)phenyl]-5-(ethylamino)pyridine-2-carboxamide
CID 104641096
2-[4-(4-fluoroanilino)phenyl]acetonitrile
CID 82537219
2-[4-(cyanomethyl)anilino]-3-fluoropyridine-4-carboxylic acid
CID 105382235
5-(3-ethyl-4-methylanilino)pyridine-2-carboxylic acid
CID 114250389
2-[4-(4-aminoanilino)phenyl]acetonitrile
CID 62302194
N-[(4-chlorophenyl)methyl]-5-(4-cyanoanilino)pyridine-2-carboxamide
CID 109190063
5-(2-chloro-4-cyanoanilino)pyridine-2-carboxylic acid
CID 114003530
2-[4-[(5-aminopyrimidin-2-yl)amino]phenyl]acetonitrile
CID 62303544
2-amino-3-[4-(cyanomethyl)anilino]benzoic acid
CID 115545834
5-acetamidopyridine-2-carboxylic acid
CID 5278292
5-[(2-amino-2-oxoethyl)amino]pyridine-2-carboxylic acid
CID 104638701

Frequently Asked Questions

What is the IUPAC name of 5-[4-(cyanomethyl)anilino]pyridine-2-carboxylic acid?
The IUPAC name of 5-[4-(cyanomethyl)anilino]pyridine-2-carboxylic acid (CID 113435915) is 5-[4-(cyanomethyl)anilino]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[4-(cyanomethyl)anilino]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[4-(cyanomethyl)anilino]pyridine-2-carboxylic acid is N#CCc1ccc(Nc2ccc(C(=O)O)nc2)cc1.
What is the InChIKey of 5-[4-(cyanomethyl)anilino]pyridine-2-carboxylic acid?
The InChIKey is SEBCDUBHHLYBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c15-8-7-10-1-3-11(4-2-10)17-12-5-6-13(14(18)19)16-9-12/h1-6,9,17H,7H2,(H,18,19).
What are the key properties of 5-[4-(cyanomethyl)anilino]pyridine-2-carboxylic acid?
5-[4-(cyanomethyl)anilino]pyridine-2-carboxylic acid has a molecular weight of 253.26 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(cyanomethyl)anilino]pyridine-2-carboxylic acid is sourced from PubChem (CID 113435915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).