1-chloro-3-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyrazine;bis(5-methyl-2-propan-2-ylpyridine);5-propan-2-ylpyrazine-2-carbonitrile;6-propan-2-ylpyridine-3-carbonitrile

C52H68ClN9 — CID 159961144

IUPAC1-chloro-3-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyrazine;bis(5-methyl-2-propan-2-ylpyridine);5-propan-2-ylpyrazine-2-carbonitrile;6-propan-2-ylpyridine-3-carbonitrile
SMILESCC(C)c1ccc(C#N)cn1.CC(C)c1cccc(Cl)c1.CC(C)c1cnc(C#N)cn1.Cc1ccc(C(C)C)nc1.Cc1ccc(C(C)C)nc1.Cc1cnc(C(C)C)cn1
InChIInChI=1S/C9H11Cl.C9H10N2.2C9H13N.C8H9N3.C8H12N2/c1-7(2)8-4-3-5-9(10)6-8;1-7(2)9-4-3-8(5-10)6-11-9;2*1-7(2)9-5-4-8(3)6-10-9;1-6(2)8-5-10-7(3-9)4-11-8;1-6(2)8-5-9-7(3)4-10-8/h3-7H,1-2H3;3-4,6-7H,1-2H3;2*4-7H,1-3H3;4-6H,1-2H3;4-6H,1-3H3
InChIKeyODIQUKDQMUYIPM-UHFFFAOYSA-N
MW854.63 g/mol
LogP13.95
Rot. Bonds6

About 1-chloro-3-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyrazine;bis(5-methyl-2-propan-2-ylpyridine);5-propan-2-ylpyrazine-2-carbonitrile;6-propan-2-ylpyridine-3-carbonitrile

1-chloro-3-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyrazine;bis(5-methyl-2-propan-2-ylpyridine);5-propan-2-ylpyrazine-2-carbonitrile;6-propan-2-ylpyridine-3-carbonitrile (PubChem CID 159961144) has the molecular formula C52H68ClN9 and a molecular weight of 854.63 g/mol. Its IUPAC name is 1-chloro-3-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyrazine;bis(5-methyl-2-propan-2-ylpyridine);5-propan-2-ylpyrazine-2-carbonitrile;6-propan-2-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name1-chloro-3-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyrazine;bis(5-methyl-2-propan-2-ylpyridine);5-propan-2-ylpyrazine-2-carbonitrile;6-propan-2-ylpyridine-3-carbonitrile
PubChem CID159961144
Molecular FormulaC52H68ClN9
Molecular Weight854.63 g/mol
Exact Mass853.53
IUPAC Name1-chloro-3-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyrazine;bis(5-methyl-2-propan-2-ylpyridine);5-propan-2-ylpyrazine-2-carbonitrile;6-propan-2-ylpyridine-3-carbonitrile
SMILESCC(C)c1ccc(C#N)cn1.CC(C)c1cccc(Cl)c1.CC(C)c1cnc(C#N)cn1.Cc1ccc(C(C)C)nc1.Cc1ccc(C(C)C)nc1.Cc1cnc(C(C)C)cn1
InChIInChI=1S/C9H11Cl.C9H10N2.2C9H13N.C8H9N3.C8H12N2/c1-7(2)8-4-3-5-9(10)6-8;1-7(2)9-4-3-8(5-10)6-11-9;2*1-7(2)9-5-4-8(3)6-10-9;1-6(2)8-5-10-7(3-9)4-11-8;1-6(2)8-5-9-7(3)4-10-8/h3-7H,1-2H3;3-4,6-7H,1-2H3;2*4-7H,1-3H3;4-6H,1-2H3;4-6H,1-3H3
InChIKeyODIQUKDQMUYIPM-UHFFFAOYSA-N
XLogP13.95
TPSA137.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.63
LogP ≤ 513.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-chloro-3-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyrazine;bis(5-methyl-2-propan-2-ylpyridine);5-propan-2-ylpyrazine-2-carbonitrile;6-propan-2-ylpyridine-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-(3-Chlorophenyl)-3-(2,2-dipyridin-3-ylethyl)pyridine
CID 66829709
2~4~,3~4~,4~4~-(Benzene-1,3,5-triyl)tri(1~2~,2~2~:2~6~,3~2~-terpyridine)
CID 57701768
2,3,5,6-Tetra(pyridin-4-yl)pyrazine
CID 102355198
5-(2-Chloro-3-pyridinyl)-2-(4-chloro-2-pyridinyl)-6-fluoro-3-(3-fluoro-2-pyridinyl)-4-pyridin-3-ylpyridine
CID 141309322
6-[2-(5-Chloro-2-pyridinyl)-5-(5-cyano-2-pyridinyl)-3-fluoro-6-(5-fluoro-2-pyridinyl)-4-pyridinyl]pyridine-3-carbonitrile
CID 141351346
3-Chloro-2-methyl-5-(trifluoromethyl)pyridine;2,3-dichloro-6-methylpyridine;bis(2,3-dimethylpyridine);2,4-dimethylpyridine;2,5-dimethylpyridine;2,6-dimethylpyridine;3,4-dimethylpyridine;3,5-dimethylpyridine;2-methylpyridine;3-methylpyridine
CID 157084971
6-Chloro-3-methyl-2-propan-2-ylpyridine;3-chloro-2-propan-2-yl-4-(trifluoromethyl)pyridine;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;3-chloro-2-propan-2-yl-6-(trifluoromethyl)pyridine;4-chloro-2-propan-2-yl-6-(trifluoromethyl)pyridine;5-chloro-2-propan-2-yl-4-(trifluoromethyl)pyridine;3,4-dimethyl-2-propan-2-ylpyridine;3,5-dimethyl-2-propan-2-ylpyridine;3-methyl-2-propan-2-ylpyridine;2-methyl-6-propan-2-yl-4-(trifluoromethyl)pyridine;4-methyl-2-propan-2-yl-5-(trifluoromethyl)pyridine;5-methyl-2-propan-2-yl-4-(trifluoromethyl)pyridine
CID 157161529
4-Chloro-3-methyl-2-propan-2-ylpyridine;5-chloro-3-methyl-2-propan-2-ylpyridine;5-chloro-4-methyl-2-propan-2-ylpyridine;6-chloro-3-methyl-2-propan-2-ylpyridine;3-chloro-2-propan-2-yl-4-(trifluoromethyl)pyridine;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;3-chloro-2-propan-2-yl-6-(trifluoromethyl)pyridine;4-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;4-chloro-2-propan-2-yl-6-(trifluoromethyl)pyridine;5-chloro-2-propan-2-yl-4-(trifluoromethyl)pyridine;3,4-dimethyl-2-propan-2-ylpyridine;3,5-dimethyl-2-propan-2-ylpyridine;3-methyl-2-propan-2-ylpyridine;2-methyl-6-propan-2-yl-4-(trifluoromethyl)pyridine;4-methyl-2-propan-2-yl-5-(trifluoromethyl)pyridine;5-methyl-2-propan-2-yl-4-(trifluoromethyl)pyridine
CID 157623245
2-Chloro-3,5-dimethyl-6-propan-2-ylpyridine;3-chloro-2,5-dimethyl-6-propan-2-ylpyridine;3-chloro-4,5-dimethyl-2-propan-2-ylpyridine;3-chloro-4,6-dimethyl-2-propan-2-ylpyridine;5-chloro-2,3-dimethyl-6-propan-2-ylpyridine;4-chloro-2-propan-2-yl-6-(trifluoromethyl)pyridine;3,4-dimethyl-2-propan-2-ylpyridine;5-methyl-2,4-di(propan-2-yl)pyridine;2-methyl-6-propan-2-yl-4-(trifluoromethyl)pyridine;3-methyl-2-propan-2-yl-4-(trifluoromethyl)pyridine;3-methyl-2-propan-2-yl-5-(trifluoromethyl)pyridine;3-methyl-2-propan-2-yl-6-(trifluoromethyl)pyridine;4-methyl-2-propan-2-yl-5-(trifluoromethyl)pyridine;5-methyl-2-propan-2-yl-4-(trifluoromethyl)pyridine
CID 157990306
4-Chloro-2-propan-2-yl-6-(trifluoromethyl)pyridine;5-chloro-2-propan-2-yl-4-(trifluoromethyl)pyridine;3,4-dimethyl-2-propan-2-ylpyridine;2-methyl-6-propan-2-yl-4-(trifluoromethyl)pyridine;4-methyl-2-propan-2-yl-5-(trifluoromethyl)pyridine;5-methyl-2-propan-2-yl-4-(trifluoromethyl)pyridine
CID 158107823
Bis(3-chloro-5-methyl-2-propan-2-ylpyridine);bis(2,3-dimethyl-6-propan-2-ylpyridine);3-fluoro-5-methyl-2-propan-2-ylpyridine;tris(2-methyl-5-propan-2-ylpyridine);3-methyl-5-propan-2-ylpyridine;tetrakis(5-methyl-2-propan-2-ylpyridine);3-propan-2-ylpyridine;2-propan-2-yl-6-(trifluoromethyl)pyridine
CID 158137590
Bis(1-chloro-3-methylbenzene);1-(1,1-difluoroethyl)-3-methylbenzene;2-(1,1-difluoroethyl)-4-methylpyridine;3-(1,1-difluoroethyl)-5-methylpyridine;4-(1,1-difluoroethyl)-2-methylpyridine;1-(1-fluoroethyl)-3-methylbenzene;2-(1-fluoroethyl)-4-methylpyridine;3-(1-fluoroethyl)-5-methylpyridine;4-(1-fluoroethyl)-2-methylpyridine;1-(fluoromethyl)-3-methylbenzene;1,3-xylene
CID 158192731

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyrazine;bis(5-methyl-2-propan-2-ylpyridine);5-propan-2-ylpyrazine-2-carbonitrile;6-propan-2-ylpyridine-3-carbonitrile?
The IUPAC name of 1-chloro-3-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyrazine;bis(5-methyl-2-propan-2-ylpyridine);5-propan-2-ylpyrazine-2-carbonitrile;6-propan-2-ylpyridine-3-carbonitrile (CID 159961144) is 1-chloro-3-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyrazine;bis(5-methyl-2-propan-2-ylpyridine);5-propan-2-ylpyrazine-2-carbonitrile;6-propan-2-ylpyridine-3-carbonitrile.
What is the SMILES notation for 1-chloro-3-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyrazine;bis(5-methyl-2-propan-2-ylpyridine);5-propan-2-ylpyrazine-2-carbonitrile;6-propan-2-ylpyridine-3-carbonitrile?
The canonical SMILES for 1-chloro-3-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyrazine;bis(5-methyl-2-propan-2-ylpyridine);5-propan-2-ylpyrazine-2-carbonitrile;6-propan-2-ylpyridine-3-carbonitrile is CC(C)c1ccc(C#N)cn1.CC(C)c1cccc(Cl)c1.CC(C)c1cnc(C#N)cn1.Cc1ccc(C(C)C)nc1.Cc1ccc(C(C)C)nc1.Cc1cnc(C(C)C)cn1.
What is the InChIKey of 1-chloro-3-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyrazine;bis(5-methyl-2-propan-2-ylpyridine);5-propan-2-ylpyrazine-2-carbonitrile;6-propan-2-ylpyridine-3-carbonitrile?
The InChIKey is ODIQUKDQMUYIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl.C9H10N2.2C9H13N.C8H9N3.C8H12N2/c1-7(2)8-4-3-5-9(10)6-8;1-7(2)9-4-3-8(5-10)6-11-9;2*1-7(2)9-5-4-8(3)6-10-9;1-6(2)8-5-10-7(3-9)4-11-8;1-6(2)8-5-9-7(3)4-10-8/h3-7H,1-2H3;3-4,6-7H,1-2H3;2*4-7H,1-3H3;4-6H,1-2H3;4-6H,1-3H3.
What are the key properties of 1-chloro-3-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyrazine;bis(5-methyl-2-propan-2-ylpyridine);5-propan-2-ylpyrazine-2-carbonitrile;6-propan-2-ylpyridine-3-carbonitrile?
1-chloro-3-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyrazine;bis(5-methyl-2-propan-2-ylpyridine);5-propan-2-ylpyrazine-2-carbonitrile;6-propan-2-ylpyridine-3-carbonitrile has a molecular weight of 854.63 g/mol, XLogP of 13.95, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyrazine;bis(5-methyl-2-propan-2-ylpyridine);5-propan-2-ylpyrazine-2-carbonitrile;6-propan-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 159961144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).