2,6-dimethyl-4-nitrosopiperazine-1-carboxylic acid

C7H13N3O3 — CID 45115699

IUPAC2,6-dimethyl-4-nitrosopiperazine-1-carboxylic acid
SMILESCC1CN(N=O)CC(C)N1C(=O)O
InChIInChI=1S/C7H13N3O3/c1-5-3-9(8-13)4-6(2)10(5)7(11)12/h5-6H,3-4H2,1-2H3,(H,11,12)
InChIKeyVECIDGAEULVMDW-UHFFFAOYSA-N
MW187.20 g/mol
LogP0.74
Rot. Bonds1

About 2,6-dimethyl-4-nitrosopiperazine-1-carboxylic acid

2,6-dimethyl-4-nitrosopiperazine-1-carboxylic acid (PubChem CID 45115699) has the molecular formula C7H13N3O3 and a molecular weight of 187.20 g/mol. Its IUPAC name is 2,6-dimethyl-4-nitrosopiperazine-1-carboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-nitrosopiperazine-1-carboxylic acid
PubChem CID45115699
Molecular FormulaC7H13N3O3
Molecular Weight187.20 g/mol
Exact Mass187.10
IUPAC Name2,6-dimethyl-4-nitrosopiperazine-1-carboxylic acid
SMILESCC1CN(N=O)CC(C)N1C(=O)O
InChIInChI=1S/C7H13N3O3/c1-5-3-9(8-13)4-6(2)10(5)7(11)12/h5-6H,3-4H2,1-2H3,(H,11,12)
InChIKeyVECIDGAEULVMDW-UHFFFAOYSA-N
XLogP0.74
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-nitrosopiperazine-1-carboxylic acid?
The IUPAC name of 2,6-dimethyl-4-nitrosopiperazine-1-carboxylic acid (CID 45115699) is 2,6-dimethyl-4-nitrosopiperazine-1-carboxylic acid.
What is the SMILES notation for 2,6-dimethyl-4-nitrosopiperazine-1-carboxylic acid?
The canonical SMILES for 2,6-dimethyl-4-nitrosopiperazine-1-carboxylic acid is CC1CN(N=O)CC(C)N1C(=O)O.
What is the InChIKey of 2,6-dimethyl-4-nitrosopiperazine-1-carboxylic acid?
The InChIKey is VECIDGAEULVMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O3/c1-5-3-9(8-13)4-6(2)10(5)7(11)12/h5-6H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 2,6-dimethyl-4-nitrosopiperazine-1-carboxylic acid?
2,6-dimethyl-4-nitrosopiperazine-1-carboxylic acid has a molecular weight of 187.20 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-nitrosopiperazine-1-carboxylic acid is sourced from PubChem (CID 45115699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).