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

C12H12N4O — CID 113323939

IUPAC2-amino-5-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile
SMILESCc1cc(CNc2ccc(N)c(C#N)c2)on1
InChIInChI=1S/C12H12N4O/c1-8-4-11(17-16-8)7-15-10-2-3-12(14)9(5-10)6-13/h2-5,15H,7,14H2,1H3
InChIKeyXEHKERMPMNKZIC-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.05
Rot. Bonds3

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

2-amino-5-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile (PubChem CID 113323939) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-amino-5-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile
PubChem CID113323939
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name2-amino-5-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile
SMILESCc1cc(CNc2ccc(N)c(C#N)c2)on1
InChIInChI=1S/C12H12N4O/c1-8-4-11(17-16-8)7-15-10-2-3-12(14)9(5-10)6-13/h2-5,15H,7,14H2,1H3
InChIKeyXEHKERMPMNKZIC-UHFFFAOYSA-N
XLogP2.05
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyridine-2-carbonitrile
CID 79839784
2-amino-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzonitrile
CID 113323900
2-amino-5-(pyridin-4-ylmethylamino)benzonitrile
CID 113323799
2-amino-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 113323976
4-methoxy-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile
CID 81299253
2-amino-5-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112668286
N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitroaniline
CID 60720600
2-amino-5-(2-methylpropylamino)benzonitrile
CID 115498956
3-fluoro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]aniline
CID 126782089
2-amino-5-(2-aminoethylamino)benzonitrile
CID 115499405
2-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile
CID 55209154
4-fluoro-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,2-diamine
CID 62376804

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile?
The IUPAC name of 2-amino-5-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile (CID 113323939) is 2-amino-5-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-amino-5-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile?
The canonical SMILES for 2-amino-5-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile is Cc1cc(CNc2ccc(N)c(C#N)c2)on1.
What is the InChIKey of 2-amino-5-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile?
The InChIKey is XEHKERMPMNKZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-8-4-11(17-16-8)7-15-10-2-3-12(14)9(5-10)6-13/h2-5,15H,7,14H2,1H3.
What are the key properties of 2-amino-5-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile?
2-amino-5-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile has a molecular weight of 228.25 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile is sourced from PubChem (CID 113323939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).