2-chloro-6-methyl-1-oxidopyridin-1-ium-4-carboxylic acid

C7H6ClNO3 — CID 70682015

IUPAC2-chloro-6-methyl-1-oxidopyridin-1-ium-4-carboxylic acid
SMILESCc1cc(C(=O)O)cc(Cl)[n+]1[O-]
InChIInChI=1S/C7H6ClNO3/c1-4-2-5(7(10)11)3-6(8)9(4)12/h2-3H,1H3,(H,10,11)
InChIKeyWDDPPSDZAQWBNO-UHFFFAOYSA-N
MW187.58 g/mol
LogP0.98
Rot. Bonds1

About 2-chloro-6-methyl-1-oxidopyridin-1-ium-4-carboxylic acid

2-chloro-6-methyl-1-oxidopyridin-1-ium-4-carboxylic acid (PubChem CID 70682015) has the molecular formula C7H6ClNO3 and a molecular weight of 187.58 g/mol. Its IUPAC name is 2-chloro-6-methyl-1-oxidopyridin-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-methyl-1-oxidopyridin-1-ium-4-carboxylic acid
PubChem CID70682015
Molecular FormulaC7H6ClNO3
Molecular Weight187.58 g/mol
Exact Mass187.00
IUPAC Name2-chloro-6-methyl-1-oxidopyridin-1-ium-4-carboxylic acid
SMILESCc1cc(C(=O)O)cc(Cl)[n+]1[O-]
InChIInChI=1S/C7H6ClNO3/c1-4-2-5(7(10)11)3-6(8)9(4)12/h2-3H,1H3,(H,10,11)
InChIKeyWDDPPSDZAQWBNO-UHFFFAOYSA-N
XLogP0.98
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.58
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-1-oxidopyridin-1-ium-4-carboxylic acid?
The IUPAC name of 2-chloro-6-methyl-1-oxidopyridin-1-ium-4-carboxylic acid (CID 70682015) is 2-chloro-6-methyl-1-oxidopyridin-1-ium-4-carboxylic acid.
What is the SMILES notation for 2-chloro-6-methyl-1-oxidopyridin-1-ium-4-carboxylic acid?
The canonical SMILES for 2-chloro-6-methyl-1-oxidopyridin-1-ium-4-carboxylic acid is Cc1cc(C(=O)O)cc(Cl)[n+]1[O-].
What is the InChIKey of 2-chloro-6-methyl-1-oxidopyridin-1-ium-4-carboxylic acid?
The InChIKey is WDDPPSDZAQWBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO3/c1-4-2-5(7(10)11)3-6(8)9(4)12/h2-3H,1H3,(H,10,11).
What are the key properties of 2-chloro-6-methyl-1-oxidopyridin-1-ium-4-carboxylic acid?
2-chloro-6-methyl-1-oxidopyridin-1-ium-4-carboxylic acid has a molecular weight of 187.58 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methyl-1-oxidopyridin-1-ium-4-carboxylic acid is sourced from PubChem (CID 70682015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).