2-(3,5-dimethyl-4-nitrosopiperazin-1-yl)ethanol

C8H17N3O2 — CID 87376207

IUPAC2-(3,5-dimethyl-4-nitrosopiperazin-1-yl)ethanol
SMILESCC1CN(CCO)CC(C)N1N=O
InChIInChI=1S/C8H17N3O2/c1-7-5-10(3-4-12)6-8(2)11(7)9-13/h7-8,12H,3-6H2,1-2H3
InChIKeyKTIWEQDVVMNSMO-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.05
Rot. Bonds3

About 2-(3,5-dimethyl-4-nitrosopiperazin-1-yl)ethanol

2-(3,5-dimethyl-4-nitrosopiperazin-1-yl)ethanol (PubChem CID 87376207) has the molecular formula C8H17N3O2 and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitrosopiperazin-1-yl)ethanol.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitrosopiperazin-1-yl)ethanol
PubChem CID87376207
Molecular FormulaC8H17N3O2
Molecular Weight187.24 g/mol
Exact Mass187.13
IUPAC Name2-(3,5-dimethyl-4-nitrosopiperazin-1-yl)ethanol
SMILESCC1CN(CCO)CC(C)N1N=O
InChIInChI=1S/C8H17N3O2/c1-7-5-10(3-4-12)6-8(2)11(7)9-13/h7-8,12H,3-6H2,1-2H3
InChIKeyKTIWEQDVVMNSMO-UHFFFAOYSA-N
XLogP0.05
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,5-dimethyl-4-nitrosopiperazin-1-yl)ethanol?
The IUPAC name of 2-(3,5-dimethyl-4-nitrosopiperazin-1-yl)ethanol (CID 87376207) is 2-(3,5-dimethyl-4-nitrosopiperazin-1-yl)ethanol.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitrosopiperazin-1-yl)ethanol?
The canonical SMILES for 2-(3,5-dimethyl-4-nitrosopiperazin-1-yl)ethanol is CC1CN(CCO)CC(C)N1N=O.
What is the InChIKey of 2-(3,5-dimethyl-4-nitrosopiperazin-1-yl)ethanol?
The InChIKey is KTIWEQDVVMNSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2/c1-7-5-10(3-4-12)6-8(2)11(7)9-13/h7-8,12H,3-6H2,1-2H3.
What are the key properties of 2-(3,5-dimethyl-4-nitrosopiperazin-1-yl)ethanol?
2-(3,5-dimethyl-4-nitrosopiperazin-1-yl)ethanol has a molecular weight of 187.24 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitrosopiperazin-1-yl)ethanol is sourced from PubChem (CID 87376207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).