2-[(6-amino-1,3-benzoxazol-2-yl)amino]-6-methylbenzonitrile

C15H12N4O — CID 107802599

IUPAC2-[(6-amino-1,3-benzoxazol-2-yl)amino]-6-methylbenzonitrile
SMILESCc1cccc(Nc2nc3ccc(N)cc3o2)c1C#N
InChIInChI=1S/C15H12N4O/c1-9-3-2-4-12(11(9)8-16)18-15-19-13-6-5-10(17)7-14(13)20-15/h2-7H,17H2,1H3,(H,18,19)
InChIKeyWAVBMFLVFZSHBJ-UHFFFAOYSA-N
MW264.29 g/mol
LogP3.33
Rot. Bonds2

About 2-[(6-amino-1,3-benzoxazol-2-yl)amino]-6-methylbenzonitrile

2-[(6-amino-1,3-benzoxazol-2-yl)amino]-6-methylbenzonitrile (PubChem CID 107802599) has the molecular formula C15H12N4O and a molecular weight of 264.29 g/mol. Its IUPAC name is 2-[(6-amino-1,3-benzoxazol-2-yl)amino]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[(6-amino-1,3-benzoxazol-2-yl)amino]-6-methylbenzonitrile
PubChem CID107802599
Molecular FormulaC15H12N4O
Molecular Weight264.29 g/mol
Exact Mass264.10
IUPAC Name2-[(6-amino-1,3-benzoxazol-2-yl)amino]-6-methylbenzonitrile
SMILESCc1cccc(Nc2nc3ccc(N)cc3o2)c1C#N
InChIInChI=1S/C15H12N4O/c1-9-3-2-4-12(11(9)8-16)18-15-19-13-6-5-10(17)7-14(13)20-15/h2-7H,17H2,1H3,(H,18,19)
InChIKeyWAVBMFLVFZSHBJ-UHFFFAOYSA-N
XLogP3.33
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 53.33
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

2-N-(2,3-dimethylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79885014
2-N-(2-chlorophenyl)-1,3-benzoxazole-2,6-diamine
CID 79890014
2-N-quinolin-8-yl-1,3-benzoxazole-2,6-diamine
CID 79881931
2-N-(2,4-dibromophenyl)-1,3-benzoxazole-2,6-diamine
CID 79892542
2-N-[1-(2-methylphenyl)ethyl]-1,3-benzoxazole-2,6-diamine
CID 79892619
5-amino-2-(2-cyano-3-methylanilino)benzenesulfonamide
CID 107802604
2-(2-cyano-3-methylanilino)-4,6-dimethylpyridine-3-carbonitrile
CID 107805421
2-(3-amino-4-cyanoanilino)-6-methylbenzonitrile
CID 107802648
2-N-(2-bromo-5-chlorophenyl)-1,3-benzoxazole-2,6-diamine
CID 81263718
2-[(2-amino-6-chloropyrimidin-4-yl)amino]-6-methylbenzonitrile
CID 107800146
4-(2-cyano-3-methylanilino)-2,6-dimethylpyridine-3-carbonitrile
CID 107805419
2-N-(4-propan-2-ylphenyl)-1,3-benzoxazole-2,6-diamine
CID 79890771

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1,3-benzoxazol-2-yl)amino]-6-methylbenzonitrile?
The IUPAC name of 2-[(6-amino-1,3-benzoxazol-2-yl)amino]-6-methylbenzonitrile (CID 107802599) is 2-[(6-amino-1,3-benzoxazol-2-yl)amino]-6-methylbenzonitrile.
What is the SMILES notation for 2-[(6-amino-1,3-benzoxazol-2-yl)amino]-6-methylbenzonitrile?
The canonical SMILES for 2-[(6-amino-1,3-benzoxazol-2-yl)amino]-6-methylbenzonitrile is Cc1cccc(Nc2nc3ccc(N)cc3o2)c1C#N.
What is the InChIKey of 2-[(6-amino-1,3-benzoxazol-2-yl)amino]-6-methylbenzonitrile?
The InChIKey is WAVBMFLVFZSHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O/c1-9-3-2-4-12(11(9)8-16)18-15-19-13-6-5-10(17)7-14(13)20-15/h2-7H,17H2,1H3,(H,18,19).
What are the key properties of 2-[(6-amino-1,3-benzoxazol-2-yl)amino]-6-methylbenzonitrile?
2-[(6-amino-1,3-benzoxazol-2-yl)amino]-6-methylbenzonitrile has a molecular weight of 264.29 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1,3-benzoxazol-2-yl)amino]-6-methylbenzonitrile is sourced from PubChem (CID 107802599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).