2-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile

C12H10ClN3O — CID 55209154

IUPAC2-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile
SMILESCc1cc(CNc2cccc(Cl)c2C#N)on1
InChIInChI=1S/C12H10ClN3O/c1-8-5-9(17-16-8)7-15-12-4-2-3-11(13)10(12)6-14/h2-5,15H,7H2,1H3
InChIKeyIIJJTARRQODIRO-UHFFFAOYSA-N
MW247.69 g/mol
LogP3.12
Rot. Bonds3

About 2-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile

2-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile (PubChem CID 55209154) has the molecular formula C12H10ClN3O and a molecular weight of 247.69 g/mol. Its IUPAC name is 2-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile
PubChem CID55209154
Molecular FormulaC12H10ClN3O
Molecular Weight247.69 g/mol
Exact Mass247.05
IUPAC Name2-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile
SMILESCc1cc(CNc2cccc(Cl)c2C#N)on1
InChIInChI=1S/C12H10ClN3O/c1-8-5-9(17-16-8)7-15-12-4-2-3-11(13)10(12)6-14/h2-5,15H,7H2,1H3
InChIKeyIIJJTARRQODIRO-UHFFFAOYSA-N
XLogP3.12
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.69
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile?
The IUPAC name of 2-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile (CID 55209154) is 2-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile?
The canonical SMILES for 2-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile is Cc1cc(CNc2cccc(Cl)c2C#N)on1.
What is the InChIKey of 2-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile?
The InChIKey is IIJJTARRQODIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O/c1-8-5-9(17-16-8)7-15-12-4-2-3-11(13)10(12)6-14/h2-5,15H,7H2,1H3.
What are the key properties of 2-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile?
2-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile has a molecular weight of 247.69 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile is sourced from PubChem (CID 55209154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).