6-chloro-2-methyl-3-(pentan-2-ylideneamino)benzonitrile

C13H15ClN2 — CID 153345479

IUPAC6-chloro-2-methyl-3-(pentan-2-ylideneamino)benzonitrile
SMILESCCC/C(C)=N/c1ccc(Cl)c(C#N)c1C
InChIInChI=1S/C13H15ClN2/c1-4-5-9(2)16-13-7-6-12(14)11(8-15)10(13)3/h6-7H,4-5H2,1-3H3/b16-9+
InChIKeyXBOXLERHHOFLKT-CXUHLZMHSA-N
MW234.73 g/mol
LogP4.41
Rot. Bonds3

About 6-chloro-2-methyl-3-(pentan-2-ylideneamino)benzonitrile

6-chloro-2-methyl-3-(pentan-2-ylideneamino)benzonitrile (PubChem CID 153345479) has the molecular formula C13H15ClN2 and a molecular weight of 234.73 g/mol. Its IUPAC name is 6-chloro-2-methyl-3-(pentan-2-ylideneamino)benzonitrile.

Molecular Properties

Compound Name6-chloro-2-methyl-3-(pentan-2-ylideneamino)benzonitrile
PubChem CID153345479
Molecular FormulaC13H15ClN2
Molecular Weight234.73 g/mol
Exact Mass234.09
IUPAC Name6-chloro-2-methyl-3-(pentan-2-ylideneamino)benzonitrile
SMILESCCC/C(C)=N/c1ccc(Cl)c(C#N)c1C
InChIInChI=1S/C13H15ClN2/c1-4-5-9(2)16-13-7-6-12(14)11(8-15)10(13)3/h6-7H,4-5H2,1-3H3/b16-9+
InChIKeyXBOXLERHHOFLKT-CXUHLZMHSA-N
XLogP4.41
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-(pentan-2-ylideneamino)benzonitrile
CID 153345667
N-(2,6-dichlorophenyl)pentan-2-imine
CID 123174544
ethyl 4-chloro-3-cyano-2-methylbenzoate
CID 134651030
ethyl 3-chloro-2-cyanobenzoate
CID 14696600
3-chloro-2-cyano-6-ethylbenzoic acid
CID 130775405
2-chloro-7-hydroxynaphthalene-1-carbonitrile
CID 150215593
ethyl 6-(aminomethyl)-3-chloro-2-cyanobenzoate
CID 134650182
ethyl 3-chloro-2-cyano-6-(hydroxymethyl)benzoate
CID 134650951
ethyl 2-[4-chloro-2-cyano-3-(trifluoromethoxy)phenyl]acetate
CID 134653354
ethyl 4-chloro-3-cyano-2-(trifluoromethylsulfanyl)benzoate
CID 134651150
2-[butyl(methyl)amino]-6-chlorobenzonitrile
CID 60678513
methyl N-(5-chloro-2-cyanophenyl)butanimidate
CID 102517263

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-3-(pentan-2-ylideneamino)benzonitrile?
The IUPAC name of 6-chloro-2-methyl-3-(pentan-2-ylideneamino)benzonitrile (CID 153345479) is 6-chloro-2-methyl-3-(pentan-2-ylideneamino)benzonitrile.
What is the SMILES notation for 6-chloro-2-methyl-3-(pentan-2-ylideneamino)benzonitrile?
The canonical SMILES for 6-chloro-2-methyl-3-(pentan-2-ylideneamino)benzonitrile is CCC/C(C)=N/c1ccc(Cl)c(C#N)c1C.
What is the InChIKey of 6-chloro-2-methyl-3-(pentan-2-ylideneamino)benzonitrile?
The InChIKey is XBOXLERHHOFLKT-CXUHLZMHSA-N. The full InChI is InChI=1S/C13H15ClN2/c1-4-5-9(2)16-13-7-6-12(14)11(8-15)10(13)3/h6-7H,4-5H2,1-3H3/b16-9+.
What are the key properties of 6-chloro-2-methyl-3-(pentan-2-ylideneamino)benzonitrile?
6-chloro-2-methyl-3-(pentan-2-ylideneamino)benzonitrile has a molecular weight of 234.73 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-3-(pentan-2-ylideneamino)benzonitrile is sourced from PubChem (CID 153345479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).