ethyl 4-chloro-1-oxidopyridin-1-ium-2-carboxylate;ethyl 4-chloropyridine-2-carboxylate;ethyl 4,6-dichloropyridine-2-carboxylate;phosphoryl trichloride;pyridine-2-carboxylic acid

C30H28Cl7N4O10P — CID 159731785

IUPACethyl 4-chloro-1-oxidopyridin-1-ium-2-carboxylate;ethyl 4-chloropyridine-2-carboxylate;ethyl 4,6-dichloropyridine-2-carboxylate;phosphoryl trichloride;pyridine-2-carboxylic acid
SMILESCCOC(=O)c1cc(Cl)cc(Cl)n1.CCOC(=O)c1cc(Cl)cc[n+]1[O-].CCOC(=O)c1cc(Cl)ccn1.O=C(O)c1ccccn1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C8H7Cl2NO2.C8H8ClNO3.C8H8ClNO2.C6H5NO2.Cl3OP/c1-2-13-8(12)6-3-5(9)4-7(10)11-6;1-2-13-8(11)7-5-6(9)3-4-10(7)12;1-2-12-8(11)7-5-6(9)3-4-10-7;8-6(9)5-3-1-2-4-7-5;1-5(2,3)4/h3-4H,2H2,1H3;3-5H,2H2,1H3;3-5H,2H2,1H3;1-4H,(H,8,9);
InChIKeyNBIBTCNHWNXBKC-UHFFFAOYSA-N
MW883.72 g/mol
LogP9.22
Rot. Bonds7

About ethyl 4-chloro-1-oxidopyridin-1-ium-2-carboxylate;ethyl 4-chloropyridine-2-carboxylate;ethyl 4,6-dichloropyridine-2-carboxylate;phosphoryl trichloride;pyridine-2-carboxylic acid

ethyl 4-chloro-1-oxidopyridin-1-ium-2-carboxylate;ethyl 4-chloropyridine-2-carboxylate;ethyl 4,6-dichloropyridine-2-carboxylate;phosphoryl trichloride;pyridine-2-carboxylic acid (PubChem CID 159731785) has the molecular formula C30H28Cl7N4O10P and a molecular weight of 883.72 g/mol. Its IUPAC name is ethyl 4-chloro-1-oxidopyridin-1-ium-2-carboxylate;ethyl 4-chloropyridine-2-carboxylate;ethyl 4,6-dichloropyridine-2-carboxylate;phosphoryl trichloride;pyridine-2-carboxylic acid.

Molecular Properties

Compound Nameethyl 4-chloro-1-oxidopyridin-1-ium-2-carboxylate;ethyl 4-chloropyridine-2-carboxylate;ethyl 4,6-dichloropyridine-2-carboxylate;phosphoryl trichloride;pyridine-2-carboxylic acid
PubChem CID159731785
Molecular FormulaC30H28Cl7N4O10P
Molecular Weight883.72 g/mol
Exact Mass879.94
IUPAC Nameethyl 4-chloro-1-oxidopyridin-1-ium-2-carboxylate;ethyl 4-chloropyridine-2-carboxylate;ethyl 4,6-dichloropyridine-2-carboxylate;phosphoryl trichloride;pyridine-2-carboxylic acid
SMILESCCOC(=O)c1cc(Cl)cc(Cl)n1.CCOC(=O)c1cc(Cl)cc[n+]1[O-].CCOC(=O)c1cc(Cl)ccn1.O=C(O)c1ccccn1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C8H7Cl2NO2.C8H8ClNO3.C8H8ClNO2.C6H5NO2.Cl3OP/c1-2-13-8(12)6-3-5(9)4-7(10)11-6;1-2-13-8(11)7-5-6(9)3-4-10(7)12;1-2-12-8(11)7-5-6(9)3-4-10-7;8-6(9)5-3-1-2-4-7-5;1-5(2,3)4/h3-4H,2H2,1H3;3-5H,2H2,1H3;3-5H,2H2,1H3;1-4H,(H,8,9);
InChIKeyNBIBTCNHWNXBKC-UHFFFAOYSA-N
XLogP9.22
TPSA198.88 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.72
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 4-chloro-1-oxidopyridin-1-ium-2-carboxylate;ethyl 4-chloropyridine-2-carboxylate;ethyl 4,6-dichloropyridine-2-carboxylate;phosphoryl trichloride;pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-Chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methanol;methyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate
CID 160392583
Copper tetrapyridinate
CID 129759812
Molybdenum;tetrakis(pyridine-2-carboxylic acid)
CID 129777856
Titanium picolinate
CID 171905431
Ethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate
CID 122512403
Methyl 6-pyridin-2-ylpyridine-2-carboxylate;6-pyridin-2-ylpyridine-2-carboxylic acid
CID 135242359
2-(4-Chloro-2-pyridinyl)propan-2-ol;ethyl 4-chloropyridine-2-carboxylate
CID 157297902
5-Chloropyridine-2-carbonyl chloride;5-fluoropyridine-2-carbonyl fluoride;propan-2-yl 5-fluoropyridine-2-carboxylate
CID 157395469
4-chloro-N-methylpyridine-2-carboxamide;methyl 4-chloropyridine-2-carboxylate;oxolane;pyridine-2-carboxylic acid
CID 157561229
4-Chloropyridine-2-carboxylic acid;methyl 4-aminopyridine-2-carboxylate;methyl 4-azidopyridine-2-carboxylate;methyl 4-chloropyridine-2-carboxylate
CID 157622579
4-Chloropyridine-2-carboxylic acid;methyl 4-chloropyridine-2-carboxylate
CID 157913726
4-chloro-N-methylpyridine-2-carboxamide;methane;methyl 4-chloropyridine-2-carboxylate;molecular nitrogen;pyridine-2-carboxylic acid
CID 158018653

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-1-oxidopyridin-1-ium-2-carboxylate;ethyl 4-chloropyridine-2-carboxylate;ethyl 4,6-dichloropyridine-2-carboxylate;phosphoryl trichloride;pyridine-2-carboxylic acid?
The IUPAC name of ethyl 4-chloro-1-oxidopyridin-1-ium-2-carboxylate;ethyl 4-chloropyridine-2-carboxylate;ethyl 4,6-dichloropyridine-2-carboxylate;phosphoryl trichloride;pyridine-2-carboxylic acid (CID 159731785) is ethyl 4-chloro-1-oxidopyridin-1-ium-2-carboxylate;ethyl 4-chloropyridine-2-carboxylate;ethyl 4,6-dichloropyridine-2-carboxylate;phosphoryl trichloride;pyridine-2-carboxylic acid.
What is the SMILES notation for ethyl 4-chloro-1-oxidopyridin-1-ium-2-carboxylate;ethyl 4-chloropyridine-2-carboxylate;ethyl 4,6-dichloropyridine-2-carboxylate;phosphoryl trichloride;pyridine-2-carboxylic acid?
The canonical SMILES for ethyl 4-chloro-1-oxidopyridin-1-ium-2-carboxylate;ethyl 4-chloropyridine-2-carboxylate;ethyl 4,6-dichloropyridine-2-carboxylate;phosphoryl trichloride;pyridine-2-carboxylic acid is CCOC(=O)c1cc(Cl)cc(Cl)n1.CCOC(=O)c1cc(Cl)cc[n+]1[O-].CCOC(=O)c1cc(Cl)ccn1.O=C(O)c1ccccn1.O=P(Cl)(Cl)Cl.
What is the InChIKey of ethyl 4-chloro-1-oxidopyridin-1-ium-2-carboxylate;ethyl 4-chloropyridine-2-carboxylate;ethyl 4,6-dichloropyridine-2-carboxylate;phosphoryl trichloride;pyridine-2-carboxylic acid?
The InChIKey is NBIBTCNHWNXBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2NO2.C8H8ClNO3.C8H8ClNO2.C6H5NO2.Cl3OP/c1-2-13-8(12)6-3-5(9)4-7(10)11-6;1-2-13-8(11)7-5-6(9)3-4-10(7)12;1-2-12-8(11)7-5-6(9)3-4-10-7;8-6(9)5-3-1-2-4-7-5;1-5(2,3)4/h3-4H,2H2,1H3;3-5H,2H2,1H3;3-5H,2H2,1H3;1-4H,(H,8,9);.
What are the key properties of ethyl 4-chloro-1-oxidopyridin-1-ium-2-carboxylate;ethyl 4-chloropyridine-2-carboxylate;ethyl 4,6-dichloropyridine-2-carboxylate;phosphoryl trichloride;pyridine-2-carboxylic acid?
ethyl 4-chloro-1-oxidopyridin-1-ium-2-carboxylate;ethyl 4-chloropyridine-2-carboxylate;ethyl 4,6-dichloropyridine-2-carboxylate;phosphoryl trichloride;pyridine-2-carboxylic acid has a molecular weight of 883.72 g/mol, XLogP of 9.22, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-1-oxidopyridin-1-ium-2-carboxylate;ethyl 4-chloropyridine-2-carboxylate;ethyl 4,6-dichloropyridine-2-carboxylate;phosphoryl trichloride;pyridine-2-carboxylic acid is sourced from PubChem (CID 159731785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).