2-chloro-4-(ethylamino)benzonitrile

C9H9ClN2 — CID 43347965

IUPAC2-chloro-4-(ethylamino)benzonitrile
SMILESCCNc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C9H9ClN2/c1-2-12-8-4-3-7(6-11)9(10)5-8/h3-5,12H,2H2,1H3
InChIKeyIYQMYDLOWGUZCM-UHFFFAOYSA-N
MW180.64 g/mol
LogP2.64
Rot. Bonds2

About 2-chloro-4-(ethylamino)benzonitrile

2-chloro-4-(ethylamino)benzonitrile (PubChem CID 43347965) has the molecular formula C9H9ClN2 and a molecular weight of 180.64 g/mol. Its IUPAC name is 2-chloro-4-(ethylamino)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(ethylamino)benzonitrile
PubChem CID43347965
Molecular FormulaC9H9ClN2
Molecular Weight180.64 g/mol
Exact Mass180.05
IUPAC Name2-chloro-4-(ethylamino)benzonitrile
SMILESCCNc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C9H9ClN2/c1-2-12-8-4-3-7(6-11)9(10)5-8/h3-5,12H,2H2,1H3
InChIKeyIYQMYDLOWGUZCM-UHFFFAOYSA-N
XLogP2.64
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.64
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(ethylamino)benzonitrile?
The IUPAC name of 2-chloro-4-(ethylamino)benzonitrile (CID 43347965) is 2-chloro-4-(ethylamino)benzonitrile.
What is the SMILES notation for 2-chloro-4-(ethylamino)benzonitrile?
The canonical SMILES for 2-chloro-4-(ethylamino)benzonitrile is CCNc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(ethylamino)benzonitrile?
The InChIKey is IYQMYDLOWGUZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2/c1-2-12-8-4-3-7(6-11)9(10)5-8/h3-5,12H,2H2,1H3.
What are the key properties of 2-chloro-4-(ethylamino)benzonitrile?
2-chloro-4-(ethylamino)benzonitrile has a molecular weight of 180.64 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(ethylamino)benzonitrile is sourced from PubChem (CID 43347965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).