5-ethyl-1,3-dimethyl-2-nitrotriazinan-4-imine

C7H15N5O2 — CID 151812979

IUPAC5-ethyl-1,3-dimethyl-2-nitrotriazinan-4-imine
SMILES[H]/N=C1\C(CC)CN(C)N([N+](=O)[O-])N1C
InChIInChI=1S/C7H15N5O2/c1-4-6-5-9(2)11(12(13)14)10(3)7(6)8/h6,8H,4-5H2,1-3H3/b8-7+
InChIKeySAZVFDOKVDJFAR-BQYQJAHWSA-N
MW201.23 g/mol
LogP0.19
Rot. Bonds2

About 5-ethyl-1,3-dimethyl-2-nitrotriazinan-4-imine

5-ethyl-1,3-dimethyl-2-nitrotriazinan-4-imine (PubChem CID 151812979) has the molecular formula C7H15N5O2 and a molecular weight of 201.23 g/mol. Its IUPAC name is 5-ethyl-1,3-dimethyl-2-nitrotriazinan-4-imine.

Molecular Properties

Compound Name5-ethyl-1,3-dimethyl-2-nitrotriazinan-4-imine
PubChem CID151812979
Molecular FormulaC7H15N5O2
Molecular Weight201.23 g/mol
Exact Mass201.12
IUPAC Name5-ethyl-1,3-dimethyl-2-nitrotriazinan-4-imine
SMILES[H]/N=C1\C(CC)CN(C)N([N+](=O)[O-])N1C
InChIInChI=1S/C7H15N5O2/c1-4-6-5-9(2)11(12(13)14)10(3)7(6)8/h6,8H,4-5H2,1-3H3/b8-7+
InChIKeySAZVFDOKVDJFAR-BQYQJAHWSA-N
XLogP0.19
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 5-ethyl-1,3-dimethyl-2-nitrotriazinan-4-imine?
The IUPAC name of 5-ethyl-1,3-dimethyl-2-nitrotriazinan-4-imine (CID 151812979) is 5-ethyl-1,3-dimethyl-2-nitrotriazinan-4-imine.
What is the SMILES notation for 5-ethyl-1,3-dimethyl-2-nitrotriazinan-4-imine?
The canonical SMILES for 5-ethyl-1,3-dimethyl-2-nitrotriazinan-4-imine is [H]/N=C1\C(CC)CN(C)N([N+](=O)[O-])N1C.
What is the InChIKey of 5-ethyl-1,3-dimethyl-2-nitrotriazinan-4-imine?
The InChIKey is SAZVFDOKVDJFAR-BQYQJAHWSA-N. The full InChI is InChI=1S/C7H15N5O2/c1-4-6-5-9(2)11(12(13)14)10(3)7(6)8/h6,8H,4-5H2,1-3H3/b8-7+.
What are the key properties of 5-ethyl-1,3-dimethyl-2-nitrotriazinan-4-imine?
5-ethyl-1,3-dimethyl-2-nitrotriazinan-4-imine has a molecular weight of 201.23 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1,3-dimethyl-2-nitrotriazinan-4-imine is sourced from PubChem (CID 151812979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).