3-chloro-4-methyl-5-(methylamino)benzonitrile

C9H9ClN2 — CID 89376442

IUPAC3-chloro-4-methyl-5-(methylamino)benzonitrile
SMILESCNc1cc(C#N)cc(Cl)c1C
InChIInChI=1S/C9H9ClN2/c1-6-8(10)3-7(5-11)4-9(6)12-2/h3-4,12H,1-2H3
InChIKeyKEPWXBBUMCTLEQ-UHFFFAOYSA-N
MW180.64 g/mol
LogP2.56
Rot. Bonds1

About 3-chloro-4-methyl-5-(methylamino)benzonitrile

3-chloro-4-methyl-5-(methylamino)benzonitrile (PubChem CID 89376442) has the molecular formula C9H9ClN2 and a molecular weight of 180.64 g/mol. Its IUPAC name is 3-chloro-4-methyl-5-(methylamino)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-methyl-5-(methylamino)benzonitrile
PubChem CID89376442
Molecular FormulaC9H9ClN2
Molecular Weight180.64 g/mol
Exact Mass180.05
IUPAC Name3-chloro-4-methyl-5-(methylamino)benzonitrile
SMILESCNc1cc(C#N)cc(Cl)c1C
InChIInChI=1S/C9H9ClN2/c1-6-8(10)3-7(5-11)4-9(6)12-2/h3-4,12H,1-2H3
InChIKeyKEPWXBBUMCTLEQ-UHFFFAOYSA-N
XLogP2.56
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.64
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-5-(methylamino)benzonitrile?
The IUPAC name of 3-chloro-4-methyl-5-(methylamino)benzonitrile (CID 89376442) is 3-chloro-4-methyl-5-(methylamino)benzonitrile.
What is the SMILES notation for 3-chloro-4-methyl-5-(methylamino)benzonitrile?
The canonical SMILES for 3-chloro-4-methyl-5-(methylamino)benzonitrile is CNc1cc(C#N)cc(Cl)c1C.
What is the InChIKey of 3-chloro-4-methyl-5-(methylamino)benzonitrile?
The InChIKey is KEPWXBBUMCTLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2/c1-6-8(10)3-7(5-11)4-9(6)12-2/h3-4,12H,1-2H3.
What are the key properties of 3-chloro-4-methyl-5-(methylamino)benzonitrile?
3-chloro-4-methyl-5-(methylamino)benzonitrile has a molecular weight of 180.64 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-5-(methylamino)benzonitrile is sourced from PubChem (CID 89376442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).