2-[6-(aminomethyl)-1-(carboxymethyl)-2H-pyridin-1-ium-1-yl]acetic acid

C10H15N2O4+ — CID 54297425

IUPAC2-[6-(aminomethyl)-1-(carboxymethyl)-2H-pyridin-1-ium-1-yl]acetic acid
SMILESNCC1=CC=CC[N+]1(CC(=O)O)CC(=O)O
InChIInChI=1S/C10H14N2O4/c11-5-8-3-1-2-4-12(8,6-9(13)14)7-10(15)16/h1-3H,4-7,11H2,(H-,13,14,15,16)/p+1
InChIKeyPGUAAPJYDSABKZ-UHFFFAOYSA-O
MW227.24 g/mol
LogP-0.62
Rot. Bonds5

About 2-[6-(aminomethyl)-1-(carboxymethyl)-2H-pyridin-1-ium-1-yl]acetic acid

2-[6-(aminomethyl)-1-(carboxymethyl)-2H-pyridin-1-ium-1-yl]acetic acid (PubChem CID 54297425) has the molecular formula C10H15N2O4+ and a molecular weight of 227.24 g/mol. Its IUPAC name is 2-[6-(aminomethyl)-1-(carboxymethyl)-2H-pyridin-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(aminomethyl)-1-(carboxymethyl)-2H-pyridin-1-ium-1-yl]acetic acid
PubChem CID54297425
Molecular FormulaC10H15N2O4+
Molecular Weight227.24 g/mol
Exact Mass227.10
IUPAC Name2-[6-(aminomethyl)-1-(carboxymethyl)-2H-pyridin-1-ium-1-yl]acetic acid
SMILESNCC1=CC=CC[N+]1(CC(=O)O)CC(=O)O
InChIInChI=1S/C10H14N2O4/c11-5-8-3-1-2-4-12(8,6-9(13)14)7-10(15)16/h1-3H,4-7,11H2,(H-,13,14,15,16)/p+1
InChIKeyPGUAAPJYDSABKZ-UHFFFAOYSA-O
XLogP-0.62
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(aminomethyl)-1-(carboxymethyl)-2H-pyridin-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[6-(aminomethyl)-1-(carboxymethyl)-2H-pyridin-1-ium-1-yl]acetic acid (CID 54297425) is 2-[6-(aminomethyl)-1-(carboxymethyl)-2H-pyridin-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[6-(aminomethyl)-1-(carboxymethyl)-2H-pyridin-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[6-(aminomethyl)-1-(carboxymethyl)-2H-pyridin-1-ium-1-yl]acetic acid is NCC1=CC=CC[N+]1(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[6-(aminomethyl)-1-(carboxymethyl)-2H-pyridin-1-ium-1-yl]acetic acid?
The InChIKey is PGUAAPJYDSABKZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H14N2O4/c11-5-8-3-1-2-4-12(8,6-9(13)14)7-10(15)16/h1-3H,4-7,11H2,(H-,13,14,15,16)/p+1.
What are the key properties of 2-[6-(aminomethyl)-1-(carboxymethyl)-2H-pyridin-1-ium-1-yl]acetic acid?
2-[6-(aminomethyl)-1-(carboxymethyl)-2H-pyridin-1-ium-1-yl]acetic acid has a molecular weight of 227.24 g/mol, XLogP of -0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(aminomethyl)-1-(carboxymethyl)-2H-pyridin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 54297425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).