2-(3-aminopyridin-1-ium-1-yl)acetic acid chloride

C7H9ClN2O2 — CID 10511836

IUPAC2-(3-aminopyridin-1-ium-1-yl)acetic acid chloride
SMILESNc1ccc[n+](CC(=O)O)c1.[Cl-]
InChIInChI=1S/C7H8N2O2.ClH/c8-6-2-1-3-9(4-6)5-7(10)11;/h1-4H,5,8H2;1H
InChIKeyYSRRVZLTGQYZAP-UHFFFAOYSA-N
MW188.61 g/mol
LogP-3.36
Rot. Bonds2

About 2-(3-aminopyridin-1-ium-1-yl)acetic acid chloride

2-(3-aminopyridin-1-ium-1-yl)acetic acid chloride (PubChem CID 10511836) has the molecular formula C7H9ClN2O2 and a molecular weight of 188.61 g/mol. Its IUPAC name is 2-(3-aminopyridin-1-ium-1-yl)acetic acid chloride.

Molecular Properties

Compound Name2-(3-aminopyridin-1-ium-1-yl)acetic acid chloride
PubChem CID10511836
Molecular FormulaC7H9ClN2O2
Molecular Weight188.61 g/mol
Exact Mass188.04
IUPAC Name2-(3-aminopyridin-1-ium-1-yl)acetic acid chloride
SMILESNc1ccc[n+](CC(=O)O)c1.[Cl-]
InChIInChI=1S/C7H8N2O2.ClH/c8-6-2-1-3-9(4-6)5-7(10)11;/h1-4H,5,8H2;1H
InChIKeyYSRRVZLTGQYZAP-UHFFFAOYSA-N
XLogP-3.36
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.61
LogP ≤ 5-3.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopyridin-1-ium-1-yl)acetic acid chloride?
The IUPAC name of 2-(3-aminopyridin-1-ium-1-yl)acetic acid chloride (CID 10511836) is 2-(3-aminopyridin-1-ium-1-yl)acetic acid chloride.
What is the SMILES notation for 2-(3-aminopyridin-1-ium-1-yl)acetic acid chloride?
The canonical SMILES for 2-(3-aminopyridin-1-ium-1-yl)acetic acid chloride is Nc1ccc[n+](CC(=O)O)c1.[Cl-].
What is the InChIKey of 2-(3-aminopyridin-1-ium-1-yl)acetic acid chloride?
The InChIKey is YSRRVZLTGQYZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2.ClH/c8-6-2-1-3-9(4-6)5-7(10)11;/h1-4H,5,8H2;1H.
What are the key properties of 2-(3-aminopyridin-1-ium-1-yl)acetic acid chloride?
2-(3-aminopyridin-1-ium-1-yl)acetic acid chloride has a molecular weight of 188.61 g/mol, XLogP of -3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopyridin-1-ium-1-yl)acetic acid chloride is sourced from PubChem (CID 10511836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).