4-N-(2,3-dihydro-1H-inden-5-yl)-2,1,3-benzoxadiazole-4,7-diamine

C15H14N4O — CID 43518541

IUPAC4-N-(2,3-dihydro-1H-inden-5-yl)-2,1,3-benzoxadiazole-4,7-diamine
SMILESNc1ccc(Nc2ccc3c(c2)CCC3)c2nonc12
InChIInChI=1S/C15H14N4O/c16-12-6-7-13(15-14(12)18-20-19-15)17-11-5-4-9-2-1-3-10(9)8-11/h4-8,17H,1-3,16H2
InChIKeyCDYKXMZAJXMNLO-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.04
Rot. Bonds2

About 4-N-(2,3-dihydro-1H-inden-5-yl)-2,1,3-benzoxadiazole-4,7-diamine

4-N-(2,3-dihydro-1H-inden-5-yl)-2,1,3-benzoxadiazole-4,7-diamine (PubChem CID 43518541) has the molecular formula C15H14N4O and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-N-(2,3-dihydro-1H-inden-5-yl)-2,1,3-benzoxadiazole-4,7-diamine.

Molecular Properties

Compound Name4-N-(2,3-dihydro-1H-inden-5-yl)-2,1,3-benzoxadiazole-4,7-diamine
PubChem CID43518541
Molecular FormulaC15H14N4O
Molecular Weight266.30 g/mol
Exact Mass266.12
IUPAC Name4-N-(2,3-dihydro-1H-inden-5-yl)-2,1,3-benzoxadiazole-4,7-diamine
SMILESNc1ccc(Nc2ccc3c(c2)CCC3)c2nonc12
InChIInChI=1S/C15H14N4O/c16-12-6-7-13(15-14(12)18-20-19-15)17-11-5-4-9-2-1-3-10(9)8-11/h4-8,17H,1-3,16H2
InChIKeyCDYKXMZAJXMNLO-UHFFFAOYSA-N
XLogP3.04
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.04
H-Bond Donors ≤ 52
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-N-(2,3-dihydro-1H-inden-5-yl)-2,1,3-benzoxadiazole-4,7-diamine?
The IUPAC name of 4-N-(2,3-dihydro-1H-inden-5-yl)-2,1,3-benzoxadiazole-4,7-diamine (CID 43518541) is 4-N-(2,3-dihydro-1H-inden-5-yl)-2,1,3-benzoxadiazole-4,7-diamine.
What is the SMILES notation for 4-N-(2,3-dihydro-1H-inden-5-yl)-2,1,3-benzoxadiazole-4,7-diamine?
The canonical SMILES for 4-N-(2,3-dihydro-1H-inden-5-yl)-2,1,3-benzoxadiazole-4,7-diamine is Nc1ccc(Nc2ccc3c(c2)CCC3)c2nonc12.
What is the InChIKey of 4-N-(2,3-dihydro-1H-inden-5-yl)-2,1,3-benzoxadiazole-4,7-diamine?
The InChIKey is CDYKXMZAJXMNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O/c16-12-6-7-13(15-14(12)18-20-19-15)17-11-5-4-9-2-1-3-10(9)8-11/h4-8,17H,1-3,16H2.
What are the key properties of 4-N-(2,3-dihydro-1H-inden-5-yl)-2,1,3-benzoxadiazole-4,7-diamine?
4-N-(2,3-dihydro-1H-inden-5-yl)-2,1,3-benzoxadiazole-4,7-diamine has a molecular weight of 266.30 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dihydro-1H-inden-5-yl)-2,1,3-benzoxadiazole-4,7-diamine is sourced from PubChem (CID 43518541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).