4-(azepan-1-yl)-2,1,3-benzoxadiazol-7-amine

C12H16N4O — CID 16640650

IUPAC4-(azepan-1-yl)-2,1,3-benzoxadiazol-7-amine
SMILESNc1ccc(N2CCCCCC2)c2nonc12
InChIInChI=1S/C12H16N4O/c13-9-5-6-10(12-11(9)14-17-15-12)16-7-3-1-2-4-8-16/h5-6H,1-4,7-8,13H2
InChIKeyJQSXJDAYPWALCR-UHFFFAOYSA-N
MW232.29 g/mol
LogP2.19
Rot. Bonds1

About 4-(azepan-1-yl)-2,1,3-benzoxadiazol-7-amine

4-(azepan-1-yl)-2,1,3-benzoxadiazol-7-amine (PubChem CID 16640650) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 4-(azepan-1-yl)-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-2,1,3-benzoxadiazol-7-amine
PubChem CID16640650
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name4-(azepan-1-yl)-2,1,3-benzoxadiazol-7-amine
SMILESNc1ccc(N2CCCCCC2)c2nonc12
InChIInChI=1S/C12H16N4O/c13-9-5-6-10(12-11(9)14-17-15-12)16-7-3-1-2-4-8-16/h5-6H,1-4,7-8,13H2
InChIKeyJQSXJDAYPWALCR-UHFFFAOYSA-N
XLogP2.19
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of 4-(azepan-1-yl)-2,1,3-benzoxadiazol-7-amine (CID 16640650) is 4-(azepan-1-yl)-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for 4-(azepan-1-yl)-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for 4-(azepan-1-yl)-2,1,3-benzoxadiazol-7-amine is Nc1ccc(N2CCCCCC2)c2nonc12.
What is the InChIKey of 4-(azepan-1-yl)-2,1,3-benzoxadiazol-7-amine?
The InChIKey is JQSXJDAYPWALCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c13-9-5-6-10(12-11(9)14-17-15-12)16-7-3-1-2-4-8-16/h5-6H,1-4,7-8,13H2.
What are the key properties of 4-(azepan-1-yl)-2,1,3-benzoxadiazol-7-amine?
4-(azepan-1-yl)-2,1,3-benzoxadiazol-7-amine has a molecular weight of 232.29 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 16640650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).