methyl 3,6-dichloro-1-oxidopyridin-1-ium-2-carboxylate

C7H5Cl2NO3 — CID 86757459

IUPACmethyl 3,6-dichloro-1-oxidopyridin-1-ium-2-carboxylate
SMILESCOC(=O)c1c(Cl)ccc(Cl)[n+]1[O-]
InChIInChI=1S/C7H5Cl2NO3/c1-13-7(11)6-4(8)2-3-5(9)10(6)12/h2-3H,1H3
InChIKeyFDGJUKMTGPURTM-UHFFFAOYSA-N
MW222.03 g/mol
LogP1.41
Rot. Bonds1

About methyl 3,6-dichloro-1-oxidopyridin-1-ium-2-carboxylate

methyl 3,6-dichloro-1-oxidopyridin-1-ium-2-carboxylate (PubChem CID 86757459) has the molecular formula C7H5Cl2NO3 and a molecular weight of 222.03 g/mol. Its IUPAC name is methyl 3,6-dichloro-1-oxidopyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,6-dichloro-1-oxidopyridin-1-ium-2-carboxylate
PubChem CID86757459
Molecular FormulaC7H5Cl2NO3
Molecular Weight222.03 g/mol
Exact Mass220.96
IUPAC Namemethyl 3,6-dichloro-1-oxidopyridin-1-ium-2-carboxylate
SMILESCOC(=O)c1c(Cl)ccc(Cl)[n+]1[O-]
InChIInChI=1S/C7H5Cl2NO3/c1-13-7(11)6-4(8)2-3-5(9)10(6)12/h2-3H,1H3
InChIKeyFDGJUKMTGPURTM-UHFFFAOYSA-N
XLogP1.41
TPSA53.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.03
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

methyl 2,4-dichloro-3-fluorobenzoate
CID 121228328
methyl 4-chloro-2,3-diiodobenzoate
CID 131027106
methyl 4-chloro-3-hydroxybenzoate
CID 11819787
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 4-chloro-6-methyl-1-oxidopyridin-1-ium-3-carboxylate
CID 166163362
methyl 3-(bromomethyl)-2,4-dichlorobenzoate
CID 15477480
methyl 4-chloro-3-(dibromomethyl)benzoate
CID 155366395
methyl 2,6-dichloro-3-methoxybenzoate
CID 72942143
methyl 4-chloro-3-hydroxy-2-methylbenzoate
CID 22559906
methyl 3-chloro-6-nitropyridine-2-carboxylate
CID 130837719
methyl 3,6-dichloro-2-(trifluoromethyl)benzoate
CID 167314115
methyl 4-[4-(3,4-dichlorobenzoyl)benzoyl]benzoate
CID 10409472

Frequently Asked Questions

What is the IUPAC name of methyl 3,6-dichloro-1-oxidopyridin-1-ium-2-carboxylate?
The IUPAC name of methyl 3,6-dichloro-1-oxidopyridin-1-ium-2-carboxylate (CID 86757459) is methyl 3,6-dichloro-1-oxidopyridin-1-ium-2-carboxylate.
What is the SMILES notation for methyl 3,6-dichloro-1-oxidopyridin-1-ium-2-carboxylate?
The canonical SMILES for methyl 3,6-dichloro-1-oxidopyridin-1-ium-2-carboxylate is COC(=O)c1c(Cl)ccc(Cl)[n+]1[O-].
What is the InChIKey of methyl 3,6-dichloro-1-oxidopyridin-1-ium-2-carboxylate?
The InChIKey is FDGJUKMTGPURTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2NO3/c1-13-7(11)6-4(8)2-3-5(9)10(6)12/h2-3H,1H3.
What are the key properties of methyl 3,6-dichloro-1-oxidopyridin-1-ium-2-carboxylate?
methyl 3,6-dichloro-1-oxidopyridin-1-ium-2-carboxylate has a molecular weight of 222.03 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,6-dichloro-1-oxidopyridin-1-ium-2-carboxylate is sourced from PubChem (CID 86757459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).