2-chloro-6-(2,2-dimethoxyethylamino)benzonitrile

C11H13ClN2O2 — CID 2805525

IUPAC2-chloro-6-(2,2-dimethoxyethylamino)benzonitrile
SMILESCOC(CNc1cccc(Cl)c1C#N)OC
InChIInChI=1S/C11H13ClN2O2/c1-15-11(16-2)7-14-10-5-3-4-9(12)8(10)6-13/h3-5,11,14H,7H2,1-2H3
InChIKeyOWMKKMQYEYGNBW-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.24
Rot. Bonds5

About 2-chloro-6-(2,2-dimethoxyethylamino)benzonitrile

2-chloro-6-(2,2-dimethoxyethylamino)benzonitrile (PubChem CID 2805525) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is 2-chloro-6-(2,2-dimethoxyethylamino)benzonitrile.

Molecular Properties

Compound Name2-chloro-6-(2,2-dimethoxyethylamino)benzonitrile
PubChem CID2805525
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Name2-chloro-6-(2,2-dimethoxyethylamino)benzonitrile
SMILESCOC(CNc1cccc(Cl)c1C#N)OC
InChIInChI=1S/C11H13ClN2O2/c1-15-11(16-2)7-14-10-5-3-4-9(12)8(10)6-13/h3-5,11,14H,7H2,1-2H3
InChIKeyOWMKKMQYEYGNBW-UHFFFAOYSA-N
XLogP2.24
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2,2-dimethoxyethylamino)benzonitrile?
The IUPAC name of 2-chloro-6-(2,2-dimethoxyethylamino)benzonitrile (CID 2805525) is 2-chloro-6-(2,2-dimethoxyethylamino)benzonitrile.
What is the SMILES notation for 2-chloro-6-(2,2-dimethoxyethylamino)benzonitrile?
The canonical SMILES for 2-chloro-6-(2,2-dimethoxyethylamino)benzonitrile is COC(CNc1cccc(Cl)c1C#N)OC.
What is the InChIKey of 2-chloro-6-(2,2-dimethoxyethylamino)benzonitrile?
The InChIKey is OWMKKMQYEYGNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2/c1-15-11(16-2)7-14-10-5-3-4-9(12)8(10)6-13/h3-5,11,14H,7H2,1-2H3.
What are the key properties of 2-chloro-6-(2,2-dimethoxyethylamino)benzonitrile?
2-chloro-6-(2,2-dimethoxyethylamino)benzonitrile has a molecular weight of 240.69 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2,2-dimethoxyethylamino)benzonitrile is sourced from PubChem (CID 2805525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).