N-(4-amino-1-nitrosocyclohexa-2,4-dien-1-yl)nitrous amide

C6H8N4O2 — CID 154320592

IUPACN-(4-amino-1-nitrosocyclohexa-2,4-dien-1-yl)nitrous amide
SMILESNC1=CCC(N=O)(NN=O)C=C1
InChIInChI=1S/C6H8N4O2/c7-5-1-3-6(9-11,4-2-5)8-10-12/h1-3H,4,7H2,(H,8,12)
InChIKeyOPBLPZUAQSITHP-UHFFFAOYSA-N
MW168.16 g/mol
LogP0.52
Rot. Bonds3

About N-(4-amino-1-nitrosocyclohexa-2,4-dien-1-yl)nitrous amide

N-(4-amino-1-nitrosocyclohexa-2,4-dien-1-yl)nitrous amide (PubChem CID 154320592) has the molecular formula C6H8N4O2 and a molecular weight of 168.16 g/mol. Its IUPAC name is N-(4-amino-1-nitrosocyclohexa-2,4-dien-1-yl)nitrous amide.

Molecular Properties

Compound NameN-(4-amino-1-nitrosocyclohexa-2,4-dien-1-yl)nitrous amide
PubChem CID154320592
Molecular FormulaC6H8N4O2
Molecular Weight168.16 g/mol
Exact Mass168.06
IUPAC NameN-(4-amino-1-nitrosocyclohexa-2,4-dien-1-yl)nitrous amide
SMILESNC1=CCC(N=O)(NN=O)C=C1
InChIInChI=1S/C6H8N4O2/c7-5-1-3-6(9-11,4-2-5)8-10-12/h1-3H,4,7H2,(H,8,12)
InChIKeyOPBLPZUAQSITHP-UHFFFAOYSA-N
XLogP0.52
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.16
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-1-nitrosocyclohexa-2,4-dien-1-yl)nitrous amide?
The IUPAC name of N-(4-amino-1-nitrosocyclohexa-2,4-dien-1-yl)nitrous amide (CID 154320592) is N-(4-amino-1-nitrosocyclohexa-2,4-dien-1-yl)nitrous amide.
What is the SMILES notation for N-(4-amino-1-nitrosocyclohexa-2,4-dien-1-yl)nitrous amide?
The canonical SMILES for N-(4-amino-1-nitrosocyclohexa-2,4-dien-1-yl)nitrous amide is NC1=CCC(N=O)(NN=O)C=C1.
What is the InChIKey of N-(4-amino-1-nitrosocyclohexa-2,4-dien-1-yl)nitrous amide?
The InChIKey is OPBLPZUAQSITHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O2/c7-5-1-3-6(9-11,4-2-5)8-10-12/h1-3H,4,7H2,(H,8,12).
What are the key properties of N-(4-amino-1-nitrosocyclohexa-2,4-dien-1-yl)nitrous amide?
N-(4-amino-1-nitrosocyclohexa-2,4-dien-1-yl)nitrous amide has a molecular weight of 168.16 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-1-nitrosocyclohexa-2,4-dien-1-yl)nitrous amide is sourced from PubChem (CID 154320592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).