3-nitroso-1,3-diazepan-1-amine

C5H12N4O — CID 126639881

IUPAC3-nitroso-1,3-diazepan-1-amine
SMILESNN1CCCCN(N=O)C1
InChIInChI=1S/C5H12N4O/c6-8-3-1-2-4-9(5-8)7-10/h1-6H2
InChIKeyNBACTQKNGAZIPM-UHFFFAOYSA-N
MW144.18 g/mol
LogP-0.10
Rot. Bonds1

About 3-nitroso-1,3-diazepan-1-amine

3-nitroso-1,3-diazepan-1-amine (PubChem CID 126639881) has the molecular formula C5H12N4O and a molecular weight of 144.18 g/mol. Its IUPAC name is 3-nitroso-1,3-diazepan-1-amine.

Molecular Properties

Compound Name3-nitroso-1,3-diazepan-1-amine
PubChem CID126639881
Molecular FormulaC5H12N4O
Molecular Weight144.18 g/mol
Exact Mass144.10
IUPAC Name3-nitroso-1,3-diazepan-1-amine
SMILESNN1CCCCN(N=O)C1
InChIInChI=1S/C5H12N4O/c6-8-3-1-2-4-9(5-8)7-10/h1-6H2
InChIKeyNBACTQKNGAZIPM-UHFFFAOYSA-N
XLogP-0.10
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.18
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dinitroso-1,3-diazepane
CID 13380516

Frequently Asked Questions

What is the IUPAC name of 3-nitroso-1,3-diazepan-1-amine?
The IUPAC name of 3-nitroso-1,3-diazepan-1-amine (CID 126639881) is 3-nitroso-1,3-diazepan-1-amine.
What is the SMILES notation for 3-nitroso-1,3-diazepan-1-amine?
The canonical SMILES for 3-nitroso-1,3-diazepan-1-amine is NN1CCCCN(N=O)C1.
What is the InChIKey of 3-nitroso-1,3-diazepan-1-amine?
The InChIKey is NBACTQKNGAZIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N4O/c6-8-3-1-2-4-9(5-8)7-10/h1-6H2.
What are the key properties of 3-nitroso-1,3-diazepan-1-amine?
3-nitroso-1,3-diazepan-1-amine has a molecular weight of 144.18 g/mol, XLogP of -0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitroso-1,3-diazepan-1-amine is sourced from PubChem (CID 126639881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).