2-chloropyridine-3-carbonitrile;6-chloropyridine-2-carbonitrile;2,3-dichloropyridine;2,4-dichloropyridine;2,6-dichloropyridine;methyl 6-chloropyridine-2-carboxylate

C34H21Cl9N8O2 — CID 159307108

IUPAC2-chloropyridine-3-carbonitrile;6-chloropyridine-2-carbonitrile;2,3-dichloropyridine;2,4-dichloropyridine;2,6-dichloropyridine;methyl 6-chloropyridine-2-carboxylate
SMILESCOC(=O)c1cccc(Cl)n1.Clc1cccc(Cl)n1.Clc1cccnc1Cl.Clc1ccnc(Cl)c1.N#Cc1cccc(Cl)n1.N#Cc1cccnc1Cl
InChIInChI=1S/C7H6ClNO2.2C6H3ClN2.3C5H3Cl2N/c1-11-7(10)5-3-2-4-6(8)9-5;7-6-5(4-8)2-1-3-9-6;7-6-3-1-2-5(4-8)9-6;6-4-1-2-8-5(7)3-4;6-4-2-1-3-8-5(4)7;6-4-2-1-3-5(7)8-4/h2-4H,1H3;2*1-3H;3*1-3H
InChIKeyLCBBJZCVEHHGRR-UHFFFAOYSA-N
MW892.67 g/mol
LogP11.90
Rot. Bonds1

About 2-chloropyridine-3-carbonitrile;6-chloropyridine-2-carbonitrile;2,3-dichloropyridine;2,4-dichloropyridine;2,6-dichloropyridine;methyl 6-chloropyridine-2-carboxylate

2-chloropyridine-3-carbonitrile;6-chloropyridine-2-carbonitrile;2,3-dichloropyridine;2,4-dichloropyridine;2,6-dichloropyridine;methyl 6-chloropyridine-2-carboxylate (PubChem CID 159307108) has the molecular formula C34H21Cl9N8O2 and a molecular weight of 892.67 g/mol. Its IUPAC name is 2-chloropyridine-3-carbonitrile;6-chloropyridine-2-carbonitrile;2,3-dichloropyridine;2,4-dichloropyridine;2,6-dichloropyridine;methyl 6-chloropyridine-2-carboxylate.

Molecular Properties

Compound Name2-chloropyridine-3-carbonitrile;6-chloropyridine-2-carbonitrile;2,3-dichloropyridine;2,4-dichloropyridine;2,6-dichloropyridine;methyl 6-chloropyridine-2-carboxylate
PubChem CID159307108
Molecular FormulaC34H21Cl9N8O2
Molecular Weight892.67 g/mol
Exact Mass887.90
IUPAC Name2-chloropyridine-3-carbonitrile;6-chloropyridine-2-carbonitrile;2,3-dichloropyridine;2,4-dichloropyridine;2,6-dichloropyridine;methyl 6-chloropyridine-2-carboxylate
SMILESCOC(=O)c1cccc(Cl)n1.Clc1cccc(Cl)n1.Clc1cccnc1Cl.Clc1ccnc(Cl)c1.N#Cc1cccc(Cl)n1.N#Cc1cccnc1Cl
InChIInChI=1S/C7H6ClNO2.2C6H3ClN2.3C5H3Cl2N/c1-11-7(10)5-3-2-4-6(8)9-5;7-6-5(4-8)2-1-3-9-6;7-6-3-1-2-5(4-8)9-6;6-4-1-2-8-5(7)3-4;6-4-2-1-3-8-5(4)7;6-4-2-1-3-5(7)8-4/h2-4H,1H3;2*1-3H;3*1-3H
InChIKeyLCBBJZCVEHHGRR-UHFFFAOYSA-N
XLogP11.90
TPSA151.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.67
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2,5-Dichloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;methyl 5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate
CID 158669344
methyl 5-[(E)-2-[3,5,6-tris[(E)-2-(6-methoxycarbonyl-3-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate
CID 21746157
Methyl 5-[2-[3,5,6-tris[2-(6-methoxycarbonyl-3-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate
CID 53807988
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
3-Chloro-5-methylpyridine-2-carbonitrile;3-chloro-5-methylpyridine-2-carboxylic acid;2,3-dichloro-5-methylpyridine
CID 158495854
Methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfanylmethyl]pyridine-2-carboxylate;methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfonylmethyl]pyridine-2-carboxylate
CID 159245565
3-Chloro-5-methylpyridine-2-carbaldehyde;(3-chloro-5-methyl-2-pyridinyl)methanol;2,3-dichloro-5-methylpyridine;ethyl 3-chloro-5-methylpyridine-2-carboxylate
CID 159299692
(4-Cyano-2-pyridinyl)methyl acetate;2-formylpyridine-4-carbonitrile;2-(hydroxymethyl)pyridine-4-carbonitrile;1-methoxy-2-methylpyridin-1-ium;2-methyl-1-oxidopyridin-1-ium;2-methyl-1-oxidopyridin-1-ium-4-carbonitrile;2-methylpyridine-4-carbonitrile
CID 159494943
Methyl 4-chloro-5-methylpyridine-2-carboxylate;methyl 6-chloro-5-methylpyridine-2-carboxylate;methyl 5-methyl-1-oxidopyridin-1-ium-2-carboxylate
CID 159986467
Ethane;bis(methyl pyridine-2-carboxylate);1-oxidopyridin-1-ium;pyridine;pyridine-2-carbonitrile;bis(pyridin-2-ylmethanone);bis(yttrium)
CID 160398726
6-Chloro-3,4,5-trideuteriopyridine-2-carboxylic acid;methyl 6-chloro-3,4,5-trideuteriopyridine-2-carboxylate;3,4,5,6-tetradeuterio-1-oxidopyridin-1-ium-2-carboxylic acid;3,4,5,6-tetradeuteriopyridine-2-carboxylic acid
CID 160444117
methyl 3-(bromomethyl)pyridine-2-carboxylate;methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfanylmethyl]pyridine-2-carboxylate;S-[(2,3,5-trichloro-4-pyridinyl)methyl] ethanethioate
CID 161126235

Frequently Asked Questions

What is the IUPAC name of 2-chloropyridine-3-carbonitrile;6-chloropyridine-2-carbonitrile;2,3-dichloropyridine;2,4-dichloropyridine;2,6-dichloropyridine;methyl 6-chloropyridine-2-carboxylate?
The IUPAC name of 2-chloropyridine-3-carbonitrile;6-chloropyridine-2-carbonitrile;2,3-dichloropyridine;2,4-dichloropyridine;2,6-dichloropyridine;methyl 6-chloropyridine-2-carboxylate (CID 159307108) is 2-chloropyridine-3-carbonitrile;6-chloropyridine-2-carbonitrile;2,3-dichloropyridine;2,4-dichloropyridine;2,6-dichloropyridine;methyl 6-chloropyridine-2-carboxylate.
What is the SMILES notation for 2-chloropyridine-3-carbonitrile;6-chloropyridine-2-carbonitrile;2,3-dichloropyridine;2,4-dichloropyridine;2,6-dichloropyridine;methyl 6-chloropyridine-2-carboxylate?
The canonical SMILES for 2-chloropyridine-3-carbonitrile;6-chloropyridine-2-carbonitrile;2,3-dichloropyridine;2,4-dichloropyridine;2,6-dichloropyridine;methyl 6-chloropyridine-2-carboxylate is COC(=O)c1cccc(Cl)n1.Clc1cccc(Cl)n1.Clc1cccnc1Cl.Clc1ccnc(Cl)c1.N#Cc1cccc(Cl)n1.N#Cc1cccnc1Cl.
What is the InChIKey of 2-chloropyridine-3-carbonitrile;6-chloropyridine-2-carbonitrile;2,3-dichloropyridine;2,4-dichloropyridine;2,6-dichloropyridine;methyl 6-chloropyridine-2-carboxylate?
The InChIKey is LCBBJZCVEHHGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO2.2C6H3ClN2.3C5H3Cl2N/c1-11-7(10)5-3-2-4-6(8)9-5;7-6-5(4-8)2-1-3-9-6;7-6-3-1-2-5(4-8)9-6;6-4-1-2-8-5(7)3-4;6-4-2-1-3-8-5(4)7;6-4-2-1-3-5(7)8-4/h2-4H,1H3;2*1-3H;3*1-3H.
What are the key properties of 2-chloropyridine-3-carbonitrile;6-chloropyridine-2-carbonitrile;2,3-dichloropyridine;2,4-dichloropyridine;2,6-dichloropyridine;methyl 6-chloropyridine-2-carboxylate?
2-chloropyridine-3-carbonitrile;6-chloropyridine-2-carbonitrile;2,3-dichloropyridine;2,4-dichloropyridine;2,6-dichloropyridine;methyl 6-chloropyridine-2-carboxylate has a molecular weight of 892.67 g/mol, XLogP of 11.90, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropyridine-3-carbonitrile;6-chloropyridine-2-carbonitrile;2,3-dichloropyridine;2,4-dichloropyridine;2,6-dichloropyridine;methyl 6-chloropyridine-2-carboxylate is sourced from PubChem (CID 159307108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).