5-(1,2-diaminoethyl)pyridine-2-carboxylic acid

C8H11N3O2 — CID 55292974

IUPAC5-(1,2-diaminoethyl)pyridine-2-carboxylic acid
SMILESNCC(N)c1ccc(C(=O)O)nc1
InChIInChI=1S/C8H11N3O2/c9-3-6(10)5-1-2-7(8(12)13)11-4-5/h1-2,4,6H,3,9-10H2,(H,12,13)
InChIKeyIWCUHRWFTKZRDB-UHFFFAOYSA-N
MW181.19 g/mol
LogP-0.26
Rot. Bonds3

About 5-(1,2-diaminoethyl)pyridine-2-carboxylic acid

5-(1,2-diaminoethyl)pyridine-2-carboxylic acid (PubChem CID 55292974) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 5-(1,2-diaminoethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(1,2-diaminoethyl)pyridine-2-carboxylic acid
PubChem CID55292974
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name5-(1,2-diaminoethyl)pyridine-2-carboxylic acid
SMILESNCC(N)c1ccc(C(=O)O)nc1
InChIInChI=1S/C8H11N3O2/c9-3-6(10)5-1-2-7(8(12)13)11-4-5/h1-2,4,6H,3,9-10H2,(H,12,13)
InChIKeyIWCUHRWFTKZRDB-UHFFFAOYSA-N
XLogP-0.26
TPSA102.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,2-diaminoethyl)pyridine-2-carboxylic acid?
The IUPAC name of 5-(1,2-diaminoethyl)pyridine-2-carboxylic acid (CID 55292974) is 5-(1,2-diaminoethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-(1,2-diaminoethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 5-(1,2-diaminoethyl)pyridine-2-carboxylic acid is NCC(N)c1ccc(C(=O)O)nc1.
What is the InChIKey of 5-(1,2-diaminoethyl)pyridine-2-carboxylic acid?
The InChIKey is IWCUHRWFTKZRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c9-3-6(10)5-1-2-7(8(12)13)11-4-5/h1-2,4,6H,3,9-10H2,(H,12,13).
What are the key properties of 5-(1,2-diaminoethyl)pyridine-2-carboxylic acid?
5-(1,2-diaminoethyl)pyridine-2-carboxylic acid has a molecular weight of 181.19 g/mol, XLogP of -0.26, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2-diaminoethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 55292974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).