N-(5-diazocyclohexa-1,3-dien-1-yl)acetamide

C8H9N3O — CID 163840242

IUPACN-(5-diazocyclohexa-1,3-dien-1-yl)acetamide
SMILESCC(=O)NC1=CC=CC(=[N+]=[N-])C1
InChIInChI=1S/C8H9N3O/c1-6(12)10-7-3-2-4-8(5-7)11-9/h2-4H,5H2,1H3,(H,10,12)
InChIKeyOLIKWYUHJLRKSO-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.64
Rot. Bonds1

About N-(5-diazocyclohexa-1,3-dien-1-yl)acetamide

N-(5-diazocyclohexa-1,3-dien-1-yl)acetamide (PubChem CID 163840242) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is N-(5-diazocyclohexa-1,3-dien-1-yl)acetamide.

Molecular Properties

Compound NameN-(5-diazocyclohexa-1,3-dien-1-yl)acetamide
PubChem CID163840242
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC NameN-(5-diazocyclohexa-1,3-dien-1-yl)acetamide
SMILESCC(=O)NC1=CC=CC(=[N+]=[N-])C1
InChIInChI=1S/C8H9N3O/c1-6(12)10-7-3-2-4-8(5-7)11-9/h2-4H,5H2,1H3,(H,10,12)
InChIKeyOLIKWYUHJLRKSO-UHFFFAOYSA-N
XLogP0.64
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-diazocyclohexa-1,3-dien-1-yl)acetamide?
The IUPAC name of N-(5-diazocyclohexa-1,3-dien-1-yl)acetamide (CID 163840242) is N-(5-diazocyclohexa-1,3-dien-1-yl)acetamide.
What is the SMILES notation for N-(5-diazocyclohexa-1,3-dien-1-yl)acetamide?
The canonical SMILES for N-(5-diazocyclohexa-1,3-dien-1-yl)acetamide is CC(=O)NC1=CC=CC(=[N+]=[N-])C1.
What is the InChIKey of N-(5-diazocyclohexa-1,3-dien-1-yl)acetamide?
The InChIKey is OLIKWYUHJLRKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c1-6(12)10-7-3-2-4-8(5-7)11-9/h2-4H,5H2,1H3,(H,10,12).
What are the key properties of N-(5-diazocyclohexa-1,3-dien-1-yl)acetamide?
N-(5-diazocyclohexa-1,3-dien-1-yl)acetamide has a molecular weight of 163.18 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-diazocyclohexa-1,3-dien-1-yl)acetamide is sourced from PubChem (CID 163840242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).