4-chloro-N-methylpyridine-2-carboxamide;methane;methyl 4-chloropyridine-2-carboxylate;molecular nitrogen;pyridine-2-carboxylic acid

C21H22Cl2N6O5 — CID 158018653

IUPAC4-chloro-N-methylpyridine-2-carboxamide;methane;methyl 4-chloropyridine-2-carboxylate;molecular nitrogen;pyridine-2-carboxylic acid
SMILESC.CNC(=O)c1cc(Cl)ccn1.COC(=O)c1cc(Cl)ccn1.N#N.O=C(O)c1ccccn1
InChIInChI=1S/C7H7ClN2O.C7H6ClNO2.C6H5NO2.CH4.N2/c1-9-7(11)6-4-5(8)2-3-10-6;1-11-7(10)6-4-5(8)2-3-9-6;8-6(9)5-3-1-2-4-7-5;;1-2/h2-4H,1H3,(H,9,11);2-4H,1H3;1-4H,(H,8,9);1H4;
InChIKeyFFUGJLKIWBWZGS-UHFFFAOYSA-N
MW509.35 g/mol
LogP4.06
Rot. Bonds3

About 4-chloro-N-methylpyridine-2-carboxamide;methane;methyl 4-chloropyridine-2-carboxylate;molecular nitrogen;pyridine-2-carboxylic acid

4-chloro-N-methylpyridine-2-carboxamide;methane;methyl 4-chloropyridine-2-carboxylate;molecular nitrogen;pyridine-2-carboxylic acid (PubChem CID 158018653) has the molecular formula C21H22Cl2N6O5 and a molecular weight of 509.35 g/mol. Its IUPAC name is 4-chloro-N-methylpyridine-2-carboxamide;methane;methyl 4-chloropyridine-2-carboxylate;molecular nitrogen;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-N-methylpyridine-2-carboxamide;methane;methyl 4-chloropyridine-2-carboxylate;molecular nitrogen;pyridine-2-carboxylic acid
PubChem CID158018653
Molecular FormulaC21H22Cl2N6O5
Molecular Weight509.35 g/mol
Exact Mass508.10
IUPAC Name4-chloro-N-methylpyridine-2-carboxamide;methane;methyl 4-chloropyridine-2-carboxylate;molecular nitrogen;pyridine-2-carboxylic acid
SMILESC.CNC(=O)c1cc(Cl)ccn1.COC(=O)c1cc(Cl)ccn1.N#N.O=C(O)c1ccccn1
InChIInChI=1S/C7H7ClN2O.C7H6ClNO2.C6H5NO2.CH4.N2/c1-9-7(11)6-4-5(8)2-3-10-6;1-11-7(10)6-4-5(8)2-3-9-6;8-6(9)5-3-1-2-4-7-5;;1-2/h2-4H,1H3,(H,9,11);2-4H,1H3;1-4H,(H,8,9);1H4;
InChIKeyFFUGJLKIWBWZGS-UHFFFAOYSA-N
XLogP4.06
TPSA178.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.35
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-chloro-N-methylpyridine-2-carboxamide;methane;methyl 4-chloropyridine-2-carboxylate;molecular nitrogen;pyridine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

Diethyl 3,3'-[(1,3-dioxopropane-1,3-diyl)diimino]bis(5-chloropyridine-2-carboxylate)
CID 289728
4,4'-Dichloro-[2,2']bipyridinyl-6-carboxylic acid ethyl ester
CID 57577941
Methyl 3,6-dichloro-4-((pyridin-2-ylmethyl)amino)picolinate
CID 73555038
Methyl 6-(4-amino-3,5-dichloro-2-pyridinyl)pyridine-2-carboxylate
CID 91515822
Picolinate methyl 4-amino-3,6-dichloropicolinate
CID 118125617
Methyl 6-pyridin-2-ylpyridine-2-carboxylate;6-pyridin-2-ylpyridine-2-carboxylic acid
CID 135242359
3,6-Dichloropyridine-2-carboxylic acid;pyridine-2-carboxylic acid
CID 135285056
4-chloro-N-methylpyridine-2-carboxamide;pyridine-2-carboxylic acid
CID 140049611
N,5-dimethylpyridine-2-carboxamide;ethane;methyl pyridine-2-carboxylate
CID 143560457
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;bis(pyridine-2-carboxylic acid)
CID 145787361
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
2-(4-Chloro-2-pyridinyl)propan-2-ol;ethyl 4-chloropyridine-2-carboxylate
CID 157297902

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methylpyridine-2-carboxamide;methane;methyl 4-chloropyridine-2-carboxylate;molecular nitrogen;pyridine-2-carboxylic acid?
The IUPAC name of 4-chloro-N-methylpyridine-2-carboxamide;methane;methyl 4-chloropyridine-2-carboxylate;molecular nitrogen;pyridine-2-carboxylic acid (CID 158018653) is 4-chloro-N-methylpyridine-2-carboxamide;methane;methyl 4-chloropyridine-2-carboxylate;molecular nitrogen;pyridine-2-carboxylic acid.
What is the SMILES notation for 4-chloro-N-methylpyridine-2-carboxamide;methane;methyl 4-chloropyridine-2-carboxylate;molecular nitrogen;pyridine-2-carboxylic acid?
The canonical SMILES for 4-chloro-N-methylpyridine-2-carboxamide;methane;methyl 4-chloropyridine-2-carboxylate;molecular nitrogen;pyridine-2-carboxylic acid is C.CNC(=O)c1cc(Cl)ccn1.COC(=O)c1cc(Cl)ccn1.N#N.O=C(O)c1ccccn1.
What is the InChIKey of 4-chloro-N-methylpyridine-2-carboxamide;methane;methyl 4-chloropyridine-2-carboxylate;molecular nitrogen;pyridine-2-carboxylic acid?
The InChIKey is FFUGJLKIWBWZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O.C7H6ClNO2.C6H5NO2.CH4.N2/c1-9-7(11)6-4-5(8)2-3-10-6;1-11-7(10)6-4-5(8)2-3-9-6;8-6(9)5-3-1-2-4-7-5;;1-2/h2-4H,1H3,(H,9,11);2-4H,1H3;1-4H,(H,8,9);1H4;.
What are the key properties of 4-chloro-N-methylpyridine-2-carboxamide;methane;methyl 4-chloropyridine-2-carboxylate;molecular nitrogen;pyridine-2-carboxylic acid?
4-chloro-N-methylpyridine-2-carboxamide;methane;methyl 4-chloropyridine-2-carboxylate;molecular nitrogen;pyridine-2-carboxylic acid has a molecular weight of 509.35 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methylpyridine-2-carboxamide;methane;methyl 4-chloropyridine-2-carboxylate;molecular nitrogen;pyridine-2-carboxylic acid is sourced from PubChem (CID 158018653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).