N-(1,2-13C2)ethyl-N-(113C)methylnitrous amide

C3H8N2O — CID 171380411

IUPACN-(1,2-13C2)ethyl-N-(113C)methylnitrous amide
SMILES[13CH3][13CH2]N([13CH3])N=O
InChIInChI=1S/C3H8N2O/c1-3-5(2)4-6/h3H2,1-2H3/i1+1,2+1,3+1
InChIKeyRTDCJKARQCRONF-VMIGTVKRSA-N
MW91.09 g/mol
LogP0.62
Rot. Bonds2

About N-(1,2-13C2)ethyl-N-(113C)methylnitrous amide

N-(1,2-13C2)ethyl-N-(113C)methylnitrous amide (PubChem CID 171380411) has the molecular formula C3H8N2O and a molecular weight of 91.09 g/mol. Its IUPAC name is N-(1,2-13C2)ethyl-N-(113C)methylnitrous amide.

Molecular Properties

Compound NameN-(1,2-13C2)ethyl-N-(113C)methylnitrous amide
PubChem CID171380411
Molecular FormulaC3H8N2O
Molecular Weight91.09 g/mol
Exact Mass91.07
IUPAC NameN-(1,2-13C2)ethyl-N-(113C)methylnitrous amide
SMILES[13CH3][13CH2]N([13CH3])N=O
InChIInChI=1S/C3H8N2O/c1-3-5(2)4-6/h3H2,1-2H3/i1+1,2+1,3+1
InChIKeyRTDCJKARQCRONF-VMIGTVKRSA-N
XLogP0.62
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50091.09
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N-(3-aminopropyl)-N-methylnitrous amide
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N-benzyl-N-methylnitrous amide
CID 13643
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1-ethyl-1-nitrosourea
CID 159023173
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Frequently Asked Questions

What is the IUPAC name of N-(1,2-13C2)ethyl-N-(113C)methylnitrous amide?
The IUPAC name of N-(1,2-13C2)ethyl-N-(113C)methylnitrous amide (CID 171380411) is N-(1,2-13C2)ethyl-N-(113C)methylnitrous amide.
What is the SMILES notation for N-(1,2-13C2)ethyl-N-(113C)methylnitrous amide?
The canonical SMILES for N-(1,2-13C2)ethyl-N-(113C)methylnitrous amide is [13CH3][13CH2]N([13CH3])N=O.
What is the InChIKey of N-(1,2-13C2)ethyl-N-(113C)methylnitrous amide?
The InChIKey is RTDCJKARQCRONF-VMIGTVKRSA-N. The full InChI is InChI=1S/C3H8N2O/c1-3-5(2)4-6/h3H2,1-2H3/i1+1,2+1,3+1.
What are the key properties of N-(1,2-13C2)ethyl-N-(113C)methylnitrous amide?
N-(1,2-13C2)ethyl-N-(113C)methylnitrous amide has a molecular weight of 91.09 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-13C2)ethyl-N-(113C)methylnitrous amide is sourced from PubChem (CID 171380411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).