4,6-bis(nitromethyl)-1,3,5-triazin-2-amine

C5H6N6O4 — CID 71671860

IUPAC4,6-bis(nitromethyl)-1,3,5-triazin-2-amine
SMILESNc1nc(C[N+](=O)[O-])nc(C[N+](=O)[O-])n1
InChIInChI=1S/C5H6N6O4/c6-5-8-3(1-10(12)13)7-4(9-5)2-11(14)15/h1-2H2,(H2,6,7,8,9)
InChIKeyOEYQXWOTJCNXKL-UHFFFAOYSA-N
MW214.14 g/mol
LogP-0.99
Rot. Bonds4

About 4,6-bis(nitromethyl)-1,3,5-triazin-2-amine

4,6-bis(nitromethyl)-1,3,5-triazin-2-amine (PubChem CID 71671860) has the molecular formula C5H6N6O4 and a molecular weight of 214.14 g/mol. Its IUPAC name is 4,6-bis(nitromethyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4,6-bis(nitromethyl)-1,3,5-triazin-2-amine
PubChem CID71671860
Molecular FormulaC5H6N6O4
Molecular Weight214.14 g/mol
Exact Mass214.05
IUPAC Name4,6-bis(nitromethyl)-1,3,5-triazin-2-amine
SMILESNc1nc(C[N+](=O)[O-])nc(C[N+](=O)[O-])n1
InChIInChI=1S/C5H6N6O4/c6-5-8-3(1-10(12)13)7-4(9-5)2-11(14)15/h1-2H2,(H2,6,7,8,9)
InChIKeyOEYQXWOTJCNXKL-UHFFFAOYSA-N
XLogP-0.99
TPSA150.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.14
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(nitromethyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4,6-bis(nitromethyl)-1,3,5-triazin-2-amine (CID 71671860) is 4,6-bis(nitromethyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4,6-bis(nitromethyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4,6-bis(nitromethyl)-1,3,5-triazin-2-amine is Nc1nc(C[N+](=O)[O-])nc(C[N+](=O)[O-])n1.
What is the InChIKey of 4,6-bis(nitromethyl)-1,3,5-triazin-2-amine?
The InChIKey is OEYQXWOTJCNXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N6O4/c6-5-8-3(1-10(12)13)7-4(9-5)2-11(14)15/h1-2H2,(H2,6,7,8,9).
What are the key properties of 4,6-bis(nitromethyl)-1,3,5-triazin-2-amine?
4,6-bis(nitromethyl)-1,3,5-triazin-2-amine has a molecular weight of 214.14 g/mol, XLogP of -0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(nitromethyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 71671860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).