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

C12H23N5O3 — CID 139743756

IUPACN-[5-tert-butyl-1-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide
SMILESCC(C)(C)N1CNC(=N[N+](=O)[O-])N(CC2CCOC2)C1
InChIInChI=1S/C12H23N5O3/c1-12(2,3)16-8-13-11(14-17(18)19)15(9-16)6-10-4-5-20-7-10/h10H,4-9H2,1-3H3,(H,13,14)
InChIKeyJGOZPCSLGJVZHU-UHFFFAOYSA-N
MW285.35 g/mol
LogP0.49
Rot. Bonds3

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

N-[5-tert-butyl-1-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide (PubChem CID 139743756) has the molecular formula C12H23N5O3 and a molecular weight of 285.35 g/mol. Its IUPAC name is N-[5-tert-butyl-1-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide.

Molecular Properties

Compound NameN-[5-tert-butyl-1-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide
PubChem CID139743756
Molecular FormulaC12H23N5O3
Molecular Weight285.35 g/mol
Exact Mass285.18
IUPAC NameN-[5-tert-butyl-1-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide
SMILESCC(C)(C)N1CNC(=N[N+](=O)[O-])N(CC2CCOC2)C1
InChIInChI=1S/C12H23N5O3/c1-12(2,3)16-8-13-11(14-17(18)19)15(9-16)6-10-4-5-20-7-10/h10H,4-9H2,1-3H3,(H,13,14)
InChIKeyJGOZPCSLGJVZHU-UHFFFAOYSA-N
XLogP0.49
TPSA83.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 50.49
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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Related Compounds

N-[5-tert-butyl-1-methyl-3-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide
CID 139743741
N-[5-benzyl-1-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide
CID 139743739
N,N-dimethyl-2-nitroimino-3-(oxolan-3-ylmethyl)-1,3-diazinane-1-carboxamide
CID 139678421
N-[1-(2-chlorobenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
CID 139678345
N-[1-(3,4-dimethylbenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
CID 139678686
N-[1-(2,4-dichlorobenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
CID 139678555
N-[1-[2-(2-nitrophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
CID 139678759
(4-bromophenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate
CID 139678614
(2-ethylphenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate
CID 139678817
N-[1-[2-(2,4-dichlorophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
CID 139678509
N-[1-[2-(3,4-dichlorophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
CID 139678615
(2-bromophenyl)methyl 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate
CID 139678340

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-1-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide?
The IUPAC name of N-[5-tert-butyl-1-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide (CID 139743756) is N-[5-tert-butyl-1-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide.
What is the SMILES notation for N-[5-tert-butyl-1-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide?
The canonical SMILES for N-[5-tert-butyl-1-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide is CC(C)(C)N1CNC(=N[N+](=O)[O-])N(CC2CCOC2)C1.
What is the InChIKey of N-[5-tert-butyl-1-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide?
The InChIKey is JGOZPCSLGJVZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O3/c1-12(2,3)16-8-13-11(14-17(18)19)15(9-16)6-10-4-5-20-7-10/h10H,4-9H2,1-3H3,(H,13,14).
What are the key properties of N-[5-tert-butyl-1-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide?
N-[5-tert-butyl-1-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide has a molecular weight of 285.35 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-1-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide is sourced from PubChem (CID 139743756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).