6-diazo-N,N-diethylcyclohexa-2,4-dien-1-amine;fluoroboronic acid

C10H17BFN3O2 — CID 87926224

IUPAC6-diazo-N,N-diethylcyclohexa-2,4-dien-1-amine;fluoroboronic acid
SMILESCCN(CC)C1C=CC=CC1=[N+]=[N-].OB(O)F
InChIInChI=1S/C10H15N3.BFH2O2/c1-3-13(4-2)10-8-6-5-7-9(10)12-11;2-1(3)4/h5-8,10H,3-4H2,1-2H3;3-4H
InChIKeyXDNLYJWMUASFMG-UHFFFAOYSA-N
MW241.08 g/mol
LogP0.42
Rot. Bonds3

About 6-diazo-N,N-diethylcyclohexa-2,4-dien-1-amine;fluoroboronic acid

6-diazo-N,N-diethylcyclohexa-2,4-dien-1-amine;fluoroboronic acid (PubChem CID 87926224) has the molecular formula C10H17BFN3O2 and a molecular weight of 241.08 g/mol. Its IUPAC name is 6-diazo-N,N-diethylcyclohexa-2,4-dien-1-amine;fluoroboronic acid.

Molecular Properties

Compound Name6-diazo-N,N-diethylcyclohexa-2,4-dien-1-amine;fluoroboronic acid
PubChem CID87926224
Molecular FormulaC10H17BFN3O2
Molecular Weight241.08 g/mol
Exact Mass241.14
IUPAC Name6-diazo-N,N-diethylcyclohexa-2,4-dien-1-amine;fluoroboronic acid
SMILESCCN(CC)C1C=CC=CC1=[N+]=[N-].OB(O)F
InChIInChI=1S/C10H15N3.BFH2O2/c1-3-13(4-2)10-8-6-5-7-9(10)12-11;2-1(3)4/h5-8,10H,3-4H2,1-2H3;3-4H
InChIKeyXDNLYJWMUASFMG-UHFFFAOYSA-N
XLogP0.42
TPSA80.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.08
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 6-diazo-N,N-diethylcyclohexa-2,4-dien-1-amine;fluoroboronic acid?
The IUPAC name of 6-diazo-N,N-diethylcyclohexa-2,4-dien-1-amine;fluoroboronic acid (CID 87926224) is 6-diazo-N,N-diethylcyclohexa-2,4-dien-1-amine;fluoroboronic acid.
What is the SMILES notation for 6-diazo-N,N-diethylcyclohexa-2,4-dien-1-amine;fluoroboronic acid?
The canonical SMILES for 6-diazo-N,N-diethylcyclohexa-2,4-dien-1-amine;fluoroboronic acid is CCN(CC)C1C=CC=CC1=[N+]=[N-].OB(O)F.
What is the InChIKey of 6-diazo-N,N-diethylcyclohexa-2,4-dien-1-amine;fluoroboronic acid?
The InChIKey is XDNLYJWMUASFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3.BFH2O2/c1-3-13(4-2)10-8-6-5-7-9(10)12-11;2-1(3)4/h5-8,10H,3-4H2,1-2H3;3-4H.
What are the key properties of 6-diazo-N,N-diethylcyclohexa-2,4-dien-1-amine;fluoroboronic acid?
6-diazo-N,N-diethylcyclohexa-2,4-dien-1-amine;fluoroboronic acid has a molecular weight of 241.08 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-diazo-N,N-diethylcyclohexa-2,4-dien-1-amine;fluoroboronic acid is sourced from PubChem (CID 87926224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).