4-nitrosocyclohexa-1,5-diene-1,4-diamine

C6H9N3O — CID 141458876

IUPAC4-nitrosocyclohexa-1,5-diene-1,4-diamine
SMILESNC1=CCC(N)(N=O)C=C1
InChIInChI=1S/C6H9N3O/c7-5-1-3-6(8,9-10)4-2-5/h1-3H,4,7-8H2
InChIKeyQMNLHNXPHCEYBQ-UHFFFAOYSA-N
MW139.16 g/mol
LogP0.21
Rot. Bonds1

About 4-nitrosocyclohexa-1,5-diene-1,4-diamine

4-nitrosocyclohexa-1,5-diene-1,4-diamine (PubChem CID 141458876) has the molecular formula C6H9N3O and a molecular weight of 139.16 g/mol. Its IUPAC name is 4-nitrosocyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

Compound Name4-nitrosocyclohexa-1,5-diene-1,4-diamine
PubChem CID141458876
Molecular FormulaC6H9N3O
Molecular Weight139.16 g/mol
Exact Mass139.07
IUPAC Name4-nitrosocyclohexa-1,5-diene-1,4-diamine
SMILESNC1=CCC(N)(N=O)C=C1
InChIInChI=1S/C6H9N3O/c7-5-1-3-6(8,9-10)4-2-5/h1-3H,4,7-8H2
InChIKeyQMNLHNXPHCEYBQ-UHFFFAOYSA-N
XLogP0.21
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.16
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-nitrosocyclohexa-1,5-diene-1,4-diamine?
The IUPAC name of 4-nitrosocyclohexa-1,5-diene-1,4-diamine (CID 141458876) is 4-nitrosocyclohexa-1,5-diene-1,4-diamine.
What is the SMILES notation for 4-nitrosocyclohexa-1,5-diene-1,4-diamine?
The canonical SMILES for 4-nitrosocyclohexa-1,5-diene-1,4-diamine is NC1=CCC(N)(N=O)C=C1.
What is the InChIKey of 4-nitrosocyclohexa-1,5-diene-1,4-diamine?
The InChIKey is QMNLHNXPHCEYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O/c7-5-1-3-6(8,9-10)4-2-5/h1-3H,4,7-8H2.
What are the key properties of 4-nitrosocyclohexa-1,5-diene-1,4-diamine?
4-nitrosocyclohexa-1,5-diene-1,4-diamine has a molecular weight of 139.16 g/mol, XLogP of 0.21, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrosocyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 141458876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).