7-tert-butyl-2,1,3-benzoxadiazol-4-amine

C10H13N3O — CID 155467850

IUPAC7-tert-butyl-2,1,3-benzoxadiazol-4-amine
SMILESCC(C)(C)c1ccc(N)c2nonc12
InChIInChI=1S/C10H13N3O/c1-10(2,3)6-4-5-7(11)9-8(6)12-14-13-9/h4-5H,11H2,1-3H3
InChIKeyTWAYPABTJLLWCH-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.10
Rot. Bonds

About 7-tert-butyl-2,1,3-benzoxadiazol-4-amine

7-tert-butyl-2,1,3-benzoxadiazol-4-amine (PubChem CID 155467850) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is 7-tert-butyl-2,1,3-benzoxadiazol-4-amine.

Molecular Properties

Compound Name7-tert-butyl-2,1,3-benzoxadiazol-4-amine
PubChem CID155467850
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name7-tert-butyl-2,1,3-benzoxadiazol-4-amine
SMILESCC(C)(C)c1ccc(N)c2nonc12
InChIInChI=1S/C10H13N3O/c1-10(2,3)6-4-5-7(11)9-8(6)12-14-13-9/h4-5H,11H2,1-3H3
InChIKeyTWAYPABTJLLWCH-UHFFFAOYSA-N
XLogP2.10
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2,1,3-benzoxadiazol-4-amine?
The IUPAC name of 7-tert-butyl-2,1,3-benzoxadiazol-4-amine (CID 155467850) is 7-tert-butyl-2,1,3-benzoxadiazol-4-amine.
What is the SMILES notation for 7-tert-butyl-2,1,3-benzoxadiazol-4-amine?
The canonical SMILES for 7-tert-butyl-2,1,3-benzoxadiazol-4-amine is CC(C)(C)c1ccc(N)c2nonc12.
What is the InChIKey of 7-tert-butyl-2,1,3-benzoxadiazol-4-amine?
The InChIKey is TWAYPABTJLLWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O/c1-10(2,3)6-4-5-7(11)9-8(6)12-14-13-9/h4-5H,11H2,1-3H3.
What are the key properties of 7-tert-butyl-2,1,3-benzoxadiazol-4-amine?
7-tert-butyl-2,1,3-benzoxadiazol-4-amine has a molecular weight of 191.23 g/mol, XLogP of 2.10, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2,1,3-benzoxadiazol-4-amine is sourced from PubChem (CID 155467850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).