N-(4-methylphenyl)-2,1,3-benzoxadiazol-4-amine

C13H11N3O — CID 3591841

IUPACN-(4-methylphenyl)-2,1,3-benzoxadiazol-4-amine
SMILESCc1ccc(Nc2cccc3nonc23)cc1
InChIInChI=1S/C13H11N3O/c1-9-5-7-10(8-6-9)14-11-3-2-4-12-13(11)16-17-15-12/h2-8,14H,1H3
InChIKeySRTOOIVPXWISCF-UHFFFAOYSA-N
MW225.25 g/mol
LogP3.27
Rot. Bonds2

About N-(4-methylphenyl)-2,1,3-benzoxadiazol-4-amine

N-(4-methylphenyl)-2,1,3-benzoxadiazol-4-amine (PubChem CID 3591841) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is N-(4-methylphenyl)-2,1,3-benzoxadiazol-4-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)-2,1,3-benzoxadiazol-4-amine
PubChem CID3591841
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC NameN-(4-methylphenyl)-2,1,3-benzoxadiazol-4-amine
SMILESCc1ccc(Nc2cccc3nonc23)cc1
InChIInChI=1S/C13H11N3O/c1-9-5-7-10(8-6-9)14-11-3-2-4-12-13(11)16-17-15-12/h2-8,14H,1H3
InChIKeySRTOOIVPXWISCF-UHFFFAOYSA-N
XLogP3.27
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-nitro-N-(2-phenylphenyl)-2,1,3-benzoxadiazol-7-amine
CID 2836600
7-nitro-N-(benzyl)benzofurazan-4-amine
CID 87615
4-nitro-N-phenyl-2,1,3-benzoxadiazol-7-amine
CID 356301
N-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2836648
N-(2-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2836625
7-Nitro-N4-phenyl-2,1,3-benzoxadiazole-4,6-diamine
CID 6617300
5-nitro-N-(3-nitrophenyl)-2,1,3-benzoxadiazol-4-amine
CID 15564667
N-(2,5-dimethylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine
CID 15999200
4-Nitro-N-phenyl-2,1,3-benzoxadiazol-5-amine
CID 620565
4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazol-5-amine
CID 2836651
N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 71575556
N-(3,5-difluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 71575557

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2,1,3-benzoxadiazol-4-amine?
The IUPAC name of N-(4-methylphenyl)-2,1,3-benzoxadiazol-4-amine (CID 3591841) is N-(4-methylphenyl)-2,1,3-benzoxadiazol-4-amine.
What is the SMILES notation for N-(4-methylphenyl)-2,1,3-benzoxadiazol-4-amine?
The canonical SMILES for N-(4-methylphenyl)-2,1,3-benzoxadiazol-4-amine is Cc1ccc(Nc2cccc3nonc23)cc1.
What is the InChIKey of N-(4-methylphenyl)-2,1,3-benzoxadiazol-4-amine?
The InChIKey is SRTOOIVPXWISCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O/c1-9-5-7-10(8-6-9)14-11-3-2-4-12-13(11)16-17-15-12/h2-8,14H,1H3.
What are the key properties of N-(4-methylphenyl)-2,1,3-benzoxadiazol-4-amine?
N-(4-methylphenyl)-2,1,3-benzoxadiazol-4-amine has a molecular weight of 225.25 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2,1,3-benzoxadiazol-4-amine is sourced from PubChem (CID 3591841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).