1-N,3-N-bis(methylperoxy)benzene-1,3,5-triamine

C8H13N3O4 — CID 89277024

IUPAC1-N,3-N-bis(methylperoxy)benzene-1,3,5-triamine
SMILESCOONc1cc(N)cc(NOOC)c1
InChIInChI=1S/C8H13N3O4/c1-12-14-10-7-3-6(9)4-8(5-7)11-15-13-2/h3-5,10-11H,9H2,1-2H3
InChIKeyDQBMWCHBVJPABD-UHFFFAOYSA-N
MW215.21 g/mol
LogP1.08
Rot. Bonds6

About 1-N,3-N-bis(methylperoxy)benzene-1,3,5-triamine

1-N,3-N-bis(methylperoxy)benzene-1,3,5-triamine (PubChem CID 89277024) has the molecular formula C8H13N3O4 and a molecular weight of 215.21 g/mol. Its IUPAC name is 1-N,3-N-bis(methylperoxy)benzene-1,3,5-triamine.

Molecular Properties

Compound Name1-N,3-N-bis(methylperoxy)benzene-1,3,5-triamine
PubChem CID89277024
Molecular FormulaC8H13N3O4
Molecular Weight215.21 g/mol
Exact Mass215.09
IUPAC Name1-N,3-N-bis(methylperoxy)benzene-1,3,5-triamine
SMILESCOONc1cc(N)cc(NOOC)c1
InChIInChI=1S/C8H13N3O4/c1-12-14-10-7-3-6(9)4-8(5-7)11-15-13-2/h3-5,10-11H,9H2,1-2H3
InChIKeyDQBMWCHBVJPABD-UHFFFAOYSA-N
XLogP1.08
TPSA87.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(methylperoxy)benzene-1,3,5-triamine?
The IUPAC name of 1-N,3-N-bis(methylperoxy)benzene-1,3,5-triamine (CID 89277024) is 1-N,3-N-bis(methylperoxy)benzene-1,3,5-triamine.
What is the SMILES notation for 1-N,3-N-bis(methylperoxy)benzene-1,3,5-triamine?
The canonical SMILES for 1-N,3-N-bis(methylperoxy)benzene-1,3,5-triamine is COONc1cc(N)cc(NOOC)c1.
What is the InChIKey of 1-N,3-N-bis(methylperoxy)benzene-1,3,5-triamine?
The InChIKey is DQBMWCHBVJPABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4/c1-12-14-10-7-3-6(9)4-8(5-7)11-15-13-2/h3-5,10-11H,9H2,1-2H3.
What are the key properties of 1-N,3-N-bis(methylperoxy)benzene-1,3,5-triamine?
1-N,3-N-bis(methylperoxy)benzene-1,3,5-triamine has a molecular weight of 215.21 g/mol, XLogP of 1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(methylperoxy)benzene-1,3,5-triamine is sourced from PubChem (CID 89277024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).