4-diazo-N-ethyl-6-methylcyclohexa-1,5-dien-1-amine tetrafluoroborate

C9H13BF4N3- — CID 88777070

IUPAC4-diazo-N-ethyl-6-methylcyclohexa-1,5-dien-1-amine tetrafluoroborate
SMILESCCNC1=CCC(=[N+]=[N-])C=C1C.F[B-](F)(F)F
InChIInChI=1S/C9H13N3.BF4/c1-3-11-9-5-4-8(12-10)6-7(9)2;2-1(3,4)5/h5-6,11H,3-4H2,1-2H3;/q;-1
InChIKeyNQPXRJPPDFDKEO-UHFFFAOYSA-N
MW250.03 g/mol
LogP2.80
Rot. Bonds2

About 4-diazo-N-ethyl-6-methylcyclohexa-1,5-dien-1-amine tetrafluoroborate

4-diazo-N-ethyl-6-methylcyclohexa-1,5-dien-1-amine tetrafluoroborate (PubChem CID 88777070) has the molecular formula C9H13BF4N3- and a molecular weight of 250.03 g/mol. Its IUPAC name is 4-diazo-N-ethyl-6-methylcyclohexa-1,5-dien-1-amine tetrafluoroborate.

Molecular Properties

Compound Name4-diazo-N-ethyl-6-methylcyclohexa-1,5-dien-1-amine tetrafluoroborate
PubChem CID88777070
Molecular FormulaC9H13BF4N3-
Molecular Weight250.03 g/mol
Exact Mass250.11
IUPAC Name4-diazo-N-ethyl-6-methylcyclohexa-1,5-dien-1-amine tetrafluoroborate
SMILESCCNC1=CCC(=[N+]=[N-])C=C1C.F[B-](F)(F)F
InChIInChI=1S/C9H13N3.BF4/c1-3-11-9-5-4-8(12-10)6-7(9)2;2-1(3,4)5/h5-6,11H,3-4H2,1-2H3;/q;-1
InChIKeyNQPXRJPPDFDKEO-UHFFFAOYSA-N
XLogP2.80
TPSA48.43 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.03
LogP ≤ 52.80
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': '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 4-diazo-N-ethyl-6-methylcyclohexa-1,5-dien-1-amine tetrafluoroborate?
The IUPAC name of 4-diazo-N-ethyl-6-methylcyclohexa-1,5-dien-1-amine tetrafluoroborate (CID 88777070) is 4-diazo-N-ethyl-6-methylcyclohexa-1,5-dien-1-amine tetrafluoroborate.
What is the SMILES notation for 4-diazo-N-ethyl-6-methylcyclohexa-1,5-dien-1-amine tetrafluoroborate?
The canonical SMILES for 4-diazo-N-ethyl-6-methylcyclohexa-1,5-dien-1-amine tetrafluoroborate is CCNC1=CCC(=[N+]=[N-])C=C1C.F[B-](F)(F)F.
What is the InChIKey of 4-diazo-N-ethyl-6-methylcyclohexa-1,5-dien-1-amine tetrafluoroborate?
The InChIKey is NQPXRJPPDFDKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3.BF4/c1-3-11-9-5-4-8(12-10)6-7(9)2;2-1(3,4)5/h5-6,11H,3-4H2,1-2H3;/q;-1.
What are the key properties of 4-diazo-N-ethyl-6-methylcyclohexa-1,5-dien-1-amine tetrafluoroborate?
4-diazo-N-ethyl-6-methylcyclohexa-1,5-dien-1-amine tetrafluoroborate has a molecular weight of 250.03 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diazo-N-ethyl-6-methylcyclohexa-1,5-dien-1-amine tetrafluoroborate is sourced from PubChem (CID 88777070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).