4-chloro-N-methylpyridine-2-carboxamide;4-chloropyridine-2-carbonyl chloride;methanol;methyl 4-chloropyridine-2-carboxylate;pyridine-2-carboxylic acid;thionyl dichloride

C27H25Cl6N5O8S — CID 158387624

IUPAC4-chloro-N-methylpyridine-2-carboxamide;4-chloropyridine-2-carbonyl chloride;methanol;methyl 4-chloropyridine-2-carboxylate;pyridine-2-carboxylic acid;thionyl dichloride
SMILESCNC(=O)c1cc(Cl)ccn1.CO.COC(=O)c1cc(Cl)ccn1.O=C(Cl)c1cc(Cl)ccn1.O=C(O)c1ccccn1.O=S(Cl)Cl
InChIInChI=1S/C7H7ClN2O.C7H6ClNO2.C6H3Cl2NO.C6H5NO2.CH4O.Cl2OS/c1-9-7(11)6-4-5(8)2-3-10-6;1-11-7(10)6-4-5(8)2-3-9-6;7-4-1-2-9-5(3-4)6(8)10;8-6(9)5-3-1-2-4-7-5;1-2;1-4(2)3/h2-4H,1H3,(H,9,11);2-4H,1H3;1-3H;1-4H,(H,8,9);2H,1H3;
InChIKeyGWOAPQFOFRAHGU-UHFFFAOYSA-N
MW792.31 g/mol
LogP6.16
Rot. Bonds4

About 4-chloro-N-methylpyridine-2-carboxamide;4-chloropyridine-2-carbonyl chloride;methanol;methyl 4-chloropyridine-2-carboxylate;pyridine-2-carboxylic acid;thionyl dichloride

4-chloro-N-methylpyridine-2-carboxamide;4-chloropyridine-2-carbonyl chloride;methanol;methyl 4-chloropyridine-2-carboxylate;pyridine-2-carboxylic acid;thionyl dichloride (PubChem CID 158387624) has the molecular formula C27H25Cl6N5O8S and a molecular weight of 792.31 g/mol. Its IUPAC name is 4-chloro-N-methylpyridine-2-carboxamide;4-chloropyridine-2-carbonyl chloride;methanol;methyl 4-chloropyridine-2-carboxylate;pyridine-2-carboxylic acid;thionyl dichloride.

Molecular Properties

Compound Name4-chloro-N-methylpyridine-2-carboxamide;4-chloropyridine-2-carbonyl chloride;methanol;methyl 4-chloropyridine-2-carboxylate;pyridine-2-carboxylic acid;thionyl dichloride
PubChem CID158387624
Molecular FormulaC27H25Cl6N5O8S
Molecular Weight792.31 g/mol
Exact Mass788.96
IUPAC Name4-chloro-N-methylpyridine-2-carboxamide;4-chloropyridine-2-carbonyl chloride;methanol;methyl 4-chloropyridine-2-carboxylate;pyridine-2-carboxylic acid;thionyl dichloride
SMILESCNC(=O)c1cc(Cl)ccn1.CO.COC(=O)c1cc(Cl)ccn1.O=C(Cl)c1cc(Cl)ccn1.O=C(O)c1ccccn1.O=S(Cl)Cl
InChIInChI=1S/C7H7ClN2O.C7H6ClNO2.C6H3Cl2NO.C6H5NO2.CH4O.Cl2OS/c1-9-7(11)6-4-5(8)2-3-10-6;1-11-7(10)6-4-5(8)2-3-9-6;7-4-1-2-9-5(3-4)6(8)10;8-6(9)5-3-1-2-4-7-5;1-2;1-4(2)3/h2-4H,1H3,(H,9,11);2-4H,1H3;1-3H;1-4H,(H,8,9);2H,1H3;
InChIKeyGWOAPQFOFRAHGU-UHFFFAOYSA-N
XLogP6.16
TPSA198.63 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.31
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

Methyl 6-pyridin-2-ylpyridine-2-carboxylate;6-pyridin-2-ylpyridine-2-carboxylic acid
CID 135242359
4-chloro-N-methylpyridine-2-carboxamide;pyridine-2-carboxylic acid
CID 140049611
dichloromethane;2-N,6-N-dipyridin-4-ylpyridine-2,6-dicarboxamide;methane;pyridin-4-amine;pyridine-2,6-dicarbonyl chloride;pyridine-2,6-dicarboxylic acid;thionyl dichloride
CID 157105618
Bis(carbon dioxide);6-[[3-[(6-carboxy-2-pyridinyl)methyl]-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;methyl 6-(chloromethyl)pyridine-2-carboxylate;molybdenum;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
CID 157196396
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-chloro-N-methylpyridine-2-carboxamide;methane;methyl 4-chloropyridine-2-carboxylate;molecular nitrogen;pyridine-2-carboxylic acid
CID 158018653
6-Chloro-3-methylpyridine-2-carboxylic acid;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate;methyl 3-methylpyridine-2-carboxylate
CID 158357458
CID 158438330
CID 158438330
4-chloro-N-methylpyridine-2-carboxamide;methyl 4-chloropyridine-2-carboxylate;N-methylmethanamine;pyridine-2-carboxylic acid
CID 158575382
2-(Chloromethyl)-3,5-difluoropyridine;3,5-difluoropyridine-2-carboxylic acid;(3,5-difluoro-2-pyridinyl)methanol;ethyl 3,5-difluoropyridine-2-carboxylate;thionyl dichloride
CID 158854402
Methyl 4-chloropyridine-2-carboxylate;piperidine;4-piperidin-1-ylpyridine-2-carboxylic acid
CID 159224507

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methylpyridine-2-carboxamide;4-chloropyridine-2-carbonyl chloride;methanol;methyl 4-chloropyridine-2-carboxylate;pyridine-2-carboxylic acid;thionyl dichloride?
The IUPAC name of 4-chloro-N-methylpyridine-2-carboxamide;4-chloropyridine-2-carbonyl chloride;methanol;methyl 4-chloropyridine-2-carboxylate;pyridine-2-carboxylic acid;thionyl dichloride (CID 158387624) is 4-chloro-N-methylpyridine-2-carboxamide;4-chloropyridine-2-carbonyl chloride;methanol;methyl 4-chloropyridine-2-carboxylate;pyridine-2-carboxylic acid;thionyl dichloride.
What is the SMILES notation for 4-chloro-N-methylpyridine-2-carboxamide;4-chloropyridine-2-carbonyl chloride;methanol;methyl 4-chloropyridine-2-carboxylate;pyridine-2-carboxylic acid;thionyl dichloride?
The canonical SMILES for 4-chloro-N-methylpyridine-2-carboxamide;4-chloropyridine-2-carbonyl chloride;methanol;methyl 4-chloropyridine-2-carboxylate;pyridine-2-carboxylic acid;thionyl dichloride is CNC(=O)c1cc(Cl)ccn1.CO.COC(=O)c1cc(Cl)ccn1.O=C(Cl)c1cc(Cl)ccn1.O=C(O)c1ccccn1.O=S(Cl)Cl.
What is the InChIKey of 4-chloro-N-methylpyridine-2-carboxamide;4-chloropyridine-2-carbonyl chloride;methanol;methyl 4-chloropyridine-2-carboxylate;pyridine-2-carboxylic acid;thionyl dichloride?
The InChIKey is GWOAPQFOFRAHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O.C7H6ClNO2.C6H3Cl2NO.C6H5NO2.CH4O.Cl2OS/c1-9-7(11)6-4-5(8)2-3-10-6;1-11-7(10)6-4-5(8)2-3-9-6;7-4-1-2-9-5(3-4)6(8)10;8-6(9)5-3-1-2-4-7-5;1-2;1-4(2)3/h2-4H,1H3,(H,9,11);2-4H,1H3;1-3H;1-4H,(H,8,9);2H,1H3;.
What are the key properties of 4-chloro-N-methylpyridine-2-carboxamide;4-chloropyridine-2-carbonyl chloride;methanol;methyl 4-chloropyridine-2-carboxylate;pyridine-2-carboxylic acid;thionyl dichloride?
4-chloro-N-methylpyridine-2-carboxamide;4-chloropyridine-2-carbonyl chloride;methanol;methyl 4-chloropyridine-2-carboxylate;pyridine-2-carboxylic acid;thionyl dichloride has a molecular weight of 792.31 g/mol, XLogP of 6.16, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methylpyridine-2-carboxamide;4-chloropyridine-2-carbonyl chloride;methanol;methyl 4-chloropyridine-2-carboxylate;pyridine-2-carboxylic acid;thionyl dichloride is sourced from PubChem (CID 158387624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).