3-chloro-4-(methylamino)benzonitrile

C8H7ClN2 — CID 15907754

IUPAC3-chloro-4-(methylamino)benzonitrile
SMILESCNc1ccc(C#N)cc1Cl
InChIInChI=1S/C8H7ClN2/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4,11H,1H3
InChIKeyMWVIHOPQURQBCL-UHFFFAOYSA-N
MW166.61 g/mol
LogP2.25
Rot. Bonds1

About 3-chloro-4-(methylamino)benzonitrile

3-chloro-4-(methylamino)benzonitrile (PubChem CID 15907754) has the molecular formula C8H7ClN2 and a molecular weight of 166.61 g/mol. Its IUPAC name is 3-chloro-4-(methylamino)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(methylamino)benzonitrile
PubChem CID15907754
Molecular FormulaC8H7ClN2
Molecular Weight166.61 g/mol
Exact Mass166.03
IUPAC Name3-chloro-4-(methylamino)benzonitrile
SMILESCNc1ccc(C#N)cc1Cl
InChIInChI=1S/C8H7ClN2/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4,11H,1H3
InChIKeyMWVIHOPQURQBCL-UHFFFAOYSA-N
XLogP2.25
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.61
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(methylamino)benzonitrile?
The IUPAC name of 3-chloro-4-(methylamino)benzonitrile (CID 15907754) is 3-chloro-4-(methylamino)benzonitrile.
What is the SMILES notation for 3-chloro-4-(methylamino)benzonitrile?
The canonical SMILES for 3-chloro-4-(methylamino)benzonitrile is CNc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-(methylamino)benzonitrile?
The InChIKey is MWVIHOPQURQBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4,11H,1H3.
What are the key properties of 3-chloro-4-(methylamino)benzonitrile?
3-chloro-4-(methylamino)benzonitrile has a molecular weight of 166.61 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(methylamino)benzonitrile is sourced from PubChem (CID 15907754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).