6-(3,4-diaminophenyl)-1,3,5-triazinane-2,4-dione

C9H11N5O2 — CID 15532008

IUPAC6-(3,4-diaminophenyl)-1,3,5-triazinane-2,4-dione
SMILESNc1ccc(C2NC(=O)NC(=O)N2)cc1N
InChIInChI=1S/C9H11N5O2/c10-5-2-1-4(3-6(5)11)7-12-8(15)14-9(16)13-7/h1-3,7H,10-11H2,(H3,12,13,14,15,16)
InChIKeyBOBUMZNSLQGJDW-UHFFFAOYSA-N
MW221.22 g/mol
LogP-0.13
Rot. Bonds1

About 6-(3,4-diaminophenyl)-1,3,5-triazinane-2,4-dione

6-(3,4-diaminophenyl)-1,3,5-triazinane-2,4-dione (PubChem CID 15532008) has the molecular formula C9H11N5O2 and a molecular weight of 221.22 g/mol. Its IUPAC name is 6-(3,4-diaminophenyl)-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name6-(3,4-diaminophenyl)-1,3,5-triazinane-2,4-dione
PubChem CID15532008
Molecular FormulaC9H11N5O2
Molecular Weight221.22 g/mol
Exact Mass221.09
IUPAC Name6-(3,4-diaminophenyl)-1,3,5-triazinane-2,4-dione
SMILESNc1ccc(C2NC(=O)NC(=O)N2)cc1N
InChIInChI=1S/C9H11N5O2/c10-5-2-1-4(3-6(5)11)7-12-8(15)14-9(16)13-7/h1-3,7H,10-11H2,(H3,12,13,14,15,16)
InChIKeyBOBUMZNSLQGJDW-UHFFFAOYSA-N
XLogP-0.13
TPSA122.27 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 5-0.13
H-Bond Donors ≤ 55
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 6-(3,4-diaminophenyl)-1,3,5-triazinane-2,4-dione?
The IUPAC name of 6-(3,4-diaminophenyl)-1,3,5-triazinane-2,4-dione (CID 15532008) is 6-(3,4-diaminophenyl)-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 6-(3,4-diaminophenyl)-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 6-(3,4-diaminophenyl)-1,3,5-triazinane-2,4-dione is Nc1ccc(C2NC(=O)NC(=O)N2)cc1N.
What is the InChIKey of 6-(3,4-diaminophenyl)-1,3,5-triazinane-2,4-dione?
The InChIKey is BOBUMZNSLQGJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2/c10-5-2-1-4(3-6(5)11)7-12-8(15)14-9(16)13-7/h1-3,7H,10-11H2,(H3,12,13,14,15,16).
What are the key properties of 6-(3,4-diaminophenyl)-1,3,5-triazinane-2,4-dione?
6-(3,4-diaminophenyl)-1,3,5-triazinane-2,4-dione has a molecular weight of 221.22 g/mol, XLogP of -0.13, 1 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-diaminophenyl)-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 15532008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).