N-(1,2,3-13C3)propan-2-yl-N-propan-2-ylnitramide

C6H14N2O2 — CID 169437485

IUPACN-(1,2,3-13C3)propan-2-yl-N-propan-2-ylnitramide
SMILESCC(C)N([13CH]([13CH3])[13CH3])[N+](=O)[O-]
InChIInChI=1S/C6H14N2O2/c1-5(2)7(6(3)4)8(9)10/h5-6H,1-4H3/i1+1,2+1,5+1
InChIKeyNNTWPXAZILBWAG-NLQHJZJRSA-N
MW149.17 g/mol
LogP1.30
Rot. Bonds3

About N-(1,2,3-13C3)propan-2-yl-N-propan-2-ylnitramide

N-(1,2,3-13C3)propan-2-yl-N-propan-2-ylnitramide (PubChem CID 169437485) has the molecular formula C6H14N2O2 and a molecular weight of 149.17 g/mol. Its IUPAC name is N-(1,2,3-13C3)propan-2-yl-N-propan-2-ylnitramide.

Molecular Properties

Compound NameN-(1,2,3-13C3)propan-2-yl-N-propan-2-ylnitramide
PubChem CID169437485
Molecular FormulaC6H14N2O2
Molecular Weight149.17 g/mol
Exact Mass149.12
IUPAC NameN-(1,2,3-13C3)propan-2-yl-N-propan-2-ylnitramide
SMILESCC(C)N([13CH]([13CH3])[13CH3])[N+](=O)[O-]
InChIInChI=1S/C6H14N2O2/c1-5(2)7(6(3)4)8(9)10/h5-6H,1-4H3/i1+1,2+1,5+1
InChIKeyNNTWPXAZILBWAG-NLQHJZJRSA-N
XLogP1.30
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.17
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(1,2,3-13C3)propan-2-yl-N-propan-2-ylnitramide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[methoxy-[methyl(nitro)amino]methyl]-N-methylnitramide
CID 71340200
N-methyl-N-[methyl(nitro)sulfamoyl]nitramide
CID 2843415
2-methyl-3-nitrobutane
CID 13185641
1-nitroethylphosphane
CID 89147319
magnesium;propan-2-ol;dinitrate
CID 172773063
potassium 1-nitroethanolate
CID 101085217
azane;1-nitroethanol
CID 88789428
copper 1-nitroethanol
CID 87244389
N,N-diethyl-1-nitroethanamine
CID 22278012
dilithium;hydroxide;nitrate
CID 157449079
lithium;cobalt(2+);trinitrate
CID 157062811
dysprosium(3+);trinitrate;pentahydrate
CID 91886635

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3-13C3)propan-2-yl-N-propan-2-ylnitramide?
The IUPAC name of N-(1,2,3-13C3)propan-2-yl-N-propan-2-ylnitramide (CID 169437485) is N-(1,2,3-13C3)propan-2-yl-N-propan-2-ylnitramide.
What is the SMILES notation for N-(1,2,3-13C3)propan-2-yl-N-propan-2-ylnitramide?
The canonical SMILES for N-(1,2,3-13C3)propan-2-yl-N-propan-2-ylnitramide is CC(C)N([13CH]([13CH3])[13CH3])[N+](=O)[O-].
What is the InChIKey of N-(1,2,3-13C3)propan-2-yl-N-propan-2-ylnitramide?
The InChIKey is NNTWPXAZILBWAG-NLQHJZJRSA-N. The full InChI is InChI=1S/C6H14N2O2/c1-5(2)7(6(3)4)8(9)10/h5-6H,1-4H3/i1+1,2+1,5+1.
What are the key properties of N-(1,2,3-13C3)propan-2-yl-N-propan-2-ylnitramide?
N-(1,2,3-13C3)propan-2-yl-N-propan-2-ylnitramide has a molecular weight of 149.17 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3-13C3)propan-2-yl-N-propan-2-ylnitramide is sourced from PubChem (CID 169437485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).