1-nitrosoazepane

C6H12N2O — CID 13613

IUPAC1-nitrosoazepane
SMILESO=NN1CCCCCC1
InChIInChI=1S/C6H12N2O/c9-7-8-5-3-1-2-4-6-8/h1-6H2
InChIKeyUZMVSVHUTOAPTD-UHFFFAOYSA-N
MW128.18 g/mol
LogP1.54
Rot. Bonds1

About 1-nitrosoazepane

1-nitrosoazepane (PubChem CID 13613) has the molecular formula C6H12N2O and a molecular weight of 128.18 g/mol. Its IUPAC name is 1-nitrosoazepane.

Molecular Properties

Compound Name1-nitrosoazepane
PubChem CID13613
Molecular FormulaC6H12N2O
Molecular Weight128.18 g/mol
Exact Mass128.09
IUPAC Name1-nitrosoazepane
SMILESO=NN1CCCCCC1
InChIInChI=1S/C6H12N2O/c9-7-8-5-3-1-2-4-6-8/h1-6H2
InChIKeyUZMVSVHUTOAPTD-UHFFFAOYSA-N
XLogP1.54
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.18
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-nitrosoazepane?
The IUPAC name of 1-nitrosoazepane (CID 13613) is 1-nitrosoazepane.
What is the SMILES notation for 1-nitrosoazepane?
The canonical SMILES for 1-nitrosoazepane is O=NN1CCCCCC1.
What is the InChIKey of 1-nitrosoazepane?
The InChIKey is UZMVSVHUTOAPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O/c9-7-8-5-3-1-2-4-6-8/h1-6H2.
What are the key properties of 1-nitrosoazepane?
1-nitrosoazepane has a molecular weight of 128.18 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitrosoazepane is sourced from PubChem (CID 13613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).