3-diazo-N,N,2-trimethylcyclohexa-1,5-dien-1-amine

C9H13N3 — CID 23126789

IUPAC3-diazo-N,N,2-trimethylcyclohexa-1,5-dien-1-amine
SMILESCC1=C(N(C)C)C=CCC1=[N+]=[N-]
InChIInChI=1S/C9H13N3/c1-7-8(11-10)5-4-6-9(7)12(2)3/h4,6H,5H2,1-3H3
InChIKeyDAQGZMLJWKOGEA-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.45
Rot. Bonds1

About 3-diazo-N,N,2-trimethylcyclohexa-1,5-dien-1-amine

3-diazo-N,N,2-trimethylcyclohexa-1,5-dien-1-amine (PubChem CID 23126789) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 3-diazo-N,N,2-trimethylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name3-diazo-N,N,2-trimethylcyclohexa-1,5-dien-1-amine
PubChem CID23126789
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name3-diazo-N,N,2-trimethylcyclohexa-1,5-dien-1-amine
SMILESCC1=C(N(C)C)C=CCC1=[N+]=[N-]
InChIInChI=1S/C9H13N3/c1-7-8(11-10)5-4-6-9(7)12(2)3/h4,6H,5H2,1-3H3
InChIKeyDAQGZMLJWKOGEA-UHFFFAOYSA-N
XLogP1.45
TPSA39.64 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.45
H-Bond Donors ≤ 50
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 3-diazo-N,N,2-trimethylcyclohexa-1,5-dien-1-amine?
The IUPAC name of 3-diazo-N,N,2-trimethylcyclohexa-1,5-dien-1-amine (CID 23126789) is 3-diazo-N,N,2-trimethylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 3-diazo-N,N,2-trimethylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for 3-diazo-N,N,2-trimethylcyclohexa-1,5-dien-1-amine is CC1=C(N(C)C)C=CCC1=[N+]=[N-].
What is the InChIKey of 3-diazo-N,N,2-trimethylcyclohexa-1,5-dien-1-amine?
The InChIKey is DAQGZMLJWKOGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-7-8(11-10)5-4-6-9(7)12(2)3/h4,6H,5H2,1-3H3.
What are the key properties of 3-diazo-N,N,2-trimethylcyclohexa-1,5-dien-1-amine?
3-diazo-N,N,2-trimethylcyclohexa-1,5-dien-1-amine has a molecular weight of 163.22 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diazo-N,N,2-trimethylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 23126789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).