1,3-dinitroso-1,3-diazepane

C5H10N4O2 — CID 13380516

IUPAC1,3-dinitroso-1,3-diazepane
SMILESO=NN1CCCCN(N=O)C1
InChIInChI=1S/C5H10N4O2/c10-6-8-3-1-2-4-9(5-8)7-11/h1-5H2
InChIKeyXCMDHORVEKMDBW-UHFFFAOYSA-N
MW158.16 g/mol
LogP0.70
Rot. Bonds2

About 1,3-dinitroso-1,3-diazepane

1,3-dinitroso-1,3-diazepane (PubChem CID 13380516) has the molecular formula C5H10N4O2 and a molecular weight of 158.16 g/mol. Its IUPAC name is 1,3-dinitroso-1,3-diazepane.

Molecular Properties

Compound Name1,3-dinitroso-1,3-diazepane
PubChem CID13380516
Molecular FormulaC5H10N4O2
Molecular Weight158.16 g/mol
Exact Mass158.08
IUPAC Name1,3-dinitroso-1,3-diazepane
SMILESO=NN1CCCCN(N=O)C1
InChIInChI=1S/C5H10N4O2/c10-6-8-3-1-2-4-9(5-8)7-11/h1-5H2
InChIKeyXCMDHORVEKMDBW-UHFFFAOYSA-N
XLogP0.70
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 50.70
H-Bond Donors ≤ 50
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 1,3-dinitroso-1,3-diazepane?
The IUPAC name of 1,3-dinitroso-1,3-diazepane (CID 13380516) is 1,3-dinitroso-1,3-diazepane.
What is the SMILES notation for 1,3-dinitroso-1,3-diazepane?
The canonical SMILES for 1,3-dinitroso-1,3-diazepane is O=NN1CCCCN(N=O)C1.
What is the InChIKey of 1,3-dinitroso-1,3-diazepane?
The InChIKey is XCMDHORVEKMDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N4O2/c10-6-8-3-1-2-4-9(5-8)7-11/h1-5H2.
What are the key properties of 1,3-dinitroso-1,3-diazepane?
1,3-dinitroso-1,3-diazepane has a molecular weight of 158.16 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitroso-1,3-diazepane is sourced from PubChem (CID 13380516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).