4-methoxy-N,N-dimethyl-6-(trinitromethyl)-1,3,5-triazin-2-amine

C7H9N7O7 — CID 12062843

IUPAC4-methoxy-N,N-dimethyl-6-(trinitromethyl)-1,3,5-triazin-2-amine
SMILESCOc1nc(N(C)C)nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n1
InChIInChI=1S/C7H9N7O7/c1-11(2)5-8-4(9-6(10-5)21-3)7(12(15)16,13(17)18)14(19)20/h1-3H3
InChIKeyASSHKGYNHJEFLK-UHFFFAOYSA-N
MW303.19 g/mol
LogP-1.11
Rot. Bonds6

About 4-methoxy-N,N-dimethyl-6-(trinitromethyl)-1,3,5-triazin-2-amine

4-methoxy-N,N-dimethyl-6-(trinitromethyl)-1,3,5-triazin-2-amine (PubChem CID 12062843) has the molecular formula C7H9N7O7 and a molecular weight of 303.19 g/mol. Its IUPAC name is 4-methoxy-N,N-dimethyl-6-(trinitromethyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-methoxy-N,N-dimethyl-6-(trinitromethyl)-1,3,5-triazin-2-amine
PubChem CID12062843
Molecular FormulaC7H9N7O7
Molecular Weight303.19 g/mol
Exact Mass303.06
IUPAC Name4-methoxy-N,N-dimethyl-6-(trinitromethyl)-1,3,5-triazin-2-amine
SMILESCOc1nc(N(C)C)nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n1
InChIInChI=1S/C7H9N7O7/c1-11(2)5-8-4(9-6(10-5)21-3)7(12(15)16,13(17)18)14(19)20/h1-3H3
InChIKeyASSHKGYNHJEFLK-UHFFFAOYSA-N
XLogP-1.11
TPSA180.56 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.19
LogP ≤ 5-1.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-Dimethylamino-4-methoxy-6-fluorodinitromethyl-1,3,5-triazine
CID 12064091
2,4-Dimethoxy-6-trinitromethyl-1,3,5-triazine
CID 15184522
2-Methoxy-4,6-bis(trinitromethyl)-1,3,5-triazine
CID 15184523
2-Dimethylamino-4,6-bis(trinitromethyl)-1,3,5-triazine
CID 15184529
2,4-Bis(dimethylamino)-6-trinitromethyl-1,3,5-triazine
CID 12062842
2,4-Bis(methylamino)-6-tri-nitromethyl-1,3,5-triazine
CID 12064090
4-Azido-N,N-dimethyl-6-(trinitromethyl)-1,3,5-triazin-2-amine
CID 12190338
Potassium 2-(dinitromethyl)-4,6-dimethoxy-1,3,5-triazine
CID 15445407
2-Dimethylamino-4-methoxy-6-dinitromethyl-1,3,5-triazine
CID 125485936
2,4-Dimethoxy-6-dinitromethyl-1,3,5-triazine
CID 129735523
2-Methoxy-4-amino-6-dinitromethyl-1,3,5-triazine
CID 129744576
Water 2-methoxy-4-amino-6-dinitromethyl-1,3,5-triazine
CID 129744777

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N,N-dimethyl-6-(trinitromethyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-methoxy-N,N-dimethyl-6-(trinitromethyl)-1,3,5-triazin-2-amine (CID 12062843) is 4-methoxy-N,N-dimethyl-6-(trinitromethyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-methoxy-N,N-dimethyl-6-(trinitromethyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-methoxy-N,N-dimethyl-6-(trinitromethyl)-1,3,5-triazin-2-amine is COc1nc(N(C)C)nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n1.
What is the InChIKey of 4-methoxy-N,N-dimethyl-6-(trinitromethyl)-1,3,5-triazin-2-amine?
The InChIKey is ASSHKGYNHJEFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N7O7/c1-11(2)5-8-4(9-6(10-5)21-3)7(12(15)16,13(17)18)14(19)20/h1-3H3.
What are the key properties of 4-methoxy-N,N-dimethyl-6-(trinitromethyl)-1,3,5-triazin-2-amine?
4-methoxy-N,N-dimethyl-6-(trinitromethyl)-1,3,5-triazin-2-amine has a molecular weight of 303.19 g/mol, XLogP of -1.11, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N,N-dimethyl-6-(trinitromethyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 12062843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).