N-[5-tert-butyl-1-methyl-3-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide

C13H25N5O3 — CID 139743741

IUPACN-[5-tert-butyl-1-methyl-3-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide
SMILESCN1CN(C(C)(C)C)CN(CC2CCOC2)C1=N[N+](=O)[O-]
InChIInChI=1S/C13H25N5O3/c1-13(2,3)17-9-15(4)12(14-18(19)20)16(10-17)7-11-5-6-21-8-11/h11H,5-10H2,1-4H3
InChIKeyLQQUSMFGKFBAMY-UHFFFAOYSA-N
MW299.38 g/mol
LogP0.83
Rot. Bonds3

About N-[5-tert-butyl-1-methyl-3-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide

N-[5-tert-butyl-1-methyl-3-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide (PubChem CID 139743741) has the molecular formula C13H25N5O3 and a molecular weight of 299.38 g/mol. Its IUPAC name is N-[5-tert-butyl-1-methyl-3-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide.

Molecular Properties

Compound NameN-[5-tert-butyl-1-methyl-3-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide
PubChem CID139743741
Molecular FormulaC13H25N5O3
Molecular Weight299.38 g/mol
Exact Mass299.20
IUPAC NameN-[5-tert-butyl-1-methyl-3-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide
SMILESCN1CN(C(C)(C)C)CN(CC2CCOC2)C1=N[N+](=O)[O-]
InChIInChI=1S/C13H25N5O3/c1-13(2,3)17-9-15(4)12(14-18(19)20)16(10-17)7-11-5-6-21-8-11/h11H,5-10H2,1-4H3
InChIKeyLQQUSMFGKFBAMY-UHFFFAOYSA-N
XLogP0.83
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 50.83
H-Bond Donors ≤ 50
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 N-[5-tert-butyl-1-methyl-3-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide?
The IUPAC name of N-[5-tert-butyl-1-methyl-3-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide (CID 139743741) is N-[5-tert-butyl-1-methyl-3-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide.
What is the SMILES notation for N-[5-tert-butyl-1-methyl-3-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide?
The canonical SMILES for N-[5-tert-butyl-1-methyl-3-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide is CN1CN(C(C)(C)C)CN(CC2CCOC2)C1=N[N+](=O)[O-].
What is the InChIKey of N-[5-tert-butyl-1-methyl-3-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide?
The InChIKey is LQQUSMFGKFBAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5O3/c1-13(2,3)17-9-15(4)12(14-18(19)20)16(10-17)7-11-5-6-21-8-11/h11H,5-10H2,1-4H3.
What are the key properties of N-[5-tert-butyl-1-methyl-3-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide?
N-[5-tert-butyl-1-methyl-3-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide has a molecular weight of 299.38 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-1-methyl-3-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide is sourced from PubChem (CID 139743741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).