6-[2-(hydroperoxymethyl)phenyl]-1,3,5-triazine-2,4-diamine

C10H11N5O2 — CID 54405234

IUPAC6-[2-(hydroperoxymethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(-c2ccccc2COO)n1
InChIInChI=1S/C10H11N5O2/c11-9-13-8(14-10(12)15-9)7-4-2-1-3-6(7)5-17-16/h1-4,16H,5H2,(H4,11,12,13,14,15)
InChIKeyVQFSOLJCQCMFGJ-UHFFFAOYSA-N
MW233.23 g/mol
LogP0.69
Rot. Bonds3

About 6-[2-(hydroperoxymethyl)phenyl]-1,3,5-triazine-2,4-diamine

6-[2-(hydroperoxymethyl)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 54405234) has the molecular formula C10H11N5O2 and a molecular weight of 233.23 g/mol. Its IUPAC name is 6-[2-(hydroperoxymethyl)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[2-(hydroperoxymethyl)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID54405234
Molecular FormulaC10H11N5O2
Molecular Weight233.23 g/mol
Exact Mass233.09
IUPAC Name6-[2-(hydroperoxymethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(-c2ccccc2COO)n1
InChIInChI=1S/C10H11N5O2/c11-9-13-8(14-10(12)15-9)7-4-2-1-3-6(7)5-17-16/h1-4,16H,5H2,(H4,11,12,13,14,15)
InChIKeyVQFSOLJCQCMFGJ-UHFFFAOYSA-N
XLogP0.69
TPSA120.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 6-[2-(hydroperoxymethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[2-(hydroperoxymethyl)phenyl]-1,3,5-triazine-2,4-diamine (CID 54405234) is 6-[2-(hydroperoxymethyl)phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[2-(hydroperoxymethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[2-(hydroperoxymethyl)phenyl]-1,3,5-triazine-2,4-diamine is Nc1nc(N)nc(-c2ccccc2COO)n1.
What is the InChIKey of 6-[2-(hydroperoxymethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is VQFSOLJCQCMFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2/c11-9-13-8(14-10(12)15-9)7-4-2-1-3-6(7)5-17-16/h1-4,16H,5H2,(H4,11,12,13,14,15).
What are the key properties of 6-[2-(hydroperoxymethyl)phenyl]-1,3,5-triazine-2,4-diamine?
6-[2-(hydroperoxymethyl)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 233.23 g/mol, XLogP of 0.69, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(hydroperoxymethyl)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 54405234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).