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

C7H6N10O12 — CID 15184529

IUPACN,N-dimethyl-4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine
SMILESCN(C)c1nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n1
InChIInChI=1S/C7H6N10O12/c1-11(2)5-9-3(6(12(18)19,13(20)21)14(22)23)8-4(10-5)7(15(24)25,16(26)27)17(28)29/h1-2H3
InChIKeyITFXNTOQVXDNQN-UHFFFAOYSA-N
MW422.18 g/mol
LogP-2.18
Rot. Bonds9

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

N,N-dimethyl-4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine (PubChem CID 15184529) has the molecular formula C7H6N10O12 and a molecular weight of 422.18 g/mol. Its IUPAC name is N,N-dimethyl-4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN,N-dimethyl-4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine
PubChem CID15184529
Molecular FormulaC7H6N10O12
Molecular Weight422.18 g/mol
Exact Mass422.02
IUPAC NameN,N-dimethyl-4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine
SMILESCN(C)c1nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n1
InChIInChI=1S/C7H6N10O12/c1-11(2)5-9-3(6(12(18)19,13(20)21)14(22)23)8-4(10-5)7(15(24)25,16(26)27)17(28)29/h1-2H3
InChIKeyITFXNTOQVXDNQN-UHFFFAOYSA-N
XLogP-2.18
TPSA300.75 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.18
LogP ≤ 5-2.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine?
The IUPAC name of N,N-dimethyl-4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine (CID 15184529) is N,N-dimethyl-4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for N,N-dimethyl-4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine?
The canonical SMILES for N,N-dimethyl-4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine is CN(C)c1nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n1.
What is the InChIKey of N,N-dimethyl-4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine?
The InChIKey is ITFXNTOQVXDNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N10O12/c1-11(2)5-9-3(6(12(18)19,13(20)21)14(22)23)8-4(10-5)7(15(24)25,16(26)27)17(28)29/h1-2H3.
What are the key properties of N,N-dimethyl-4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine?
N,N-dimethyl-4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine has a molecular weight of 422.18 g/mol, XLogP of -2.18, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 15184529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).