1-(4-diazo-6-methylcyclohexa-1,5-dien-1-yl)pyrrolidine tetrafluoroborate

C11H15BF4N3- — CID 21285019

IUPAC1-(4-diazo-6-methylcyclohexa-1,5-dien-1-yl)pyrrolidine tetrafluoroborate
SMILESCC1=CC(=[N+]=[N-])CC=C1N1CCCC1.F[B-](F)(F)F
InChIInChI=1S/C11H15N3.BF4/c1-9-8-10(13-12)4-5-11(9)14-6-2-3-7-14;2-1(3,4)5/h5,8H,2-4,6-7H2,1H3;/q;-1
InChIKeyGWUITNGECXVDRX-UHFFFAOYSA-N
MW276.07 g/mol
LogP3.29
Rot. Bonds1

About 1-(4-diazo-6-methylcyclohexa-1,5-dien-1-yl)pyrrolidine tetrafluoroborate

1-(4-diazo-6-methylcyclohexa-1,5-dien-1-yl)pyrrolidine tetrafluoroborate (PubChem CID 21285019) has the molecular formula C11H15BF4N3- and a molecular weight of 276.07 g/mol. Its IUPAC name is 1-(4-diazo-6-methylcyclohexa-1,5-dien-1-yl)pyrrolidine tetrafluoroborate.

Molecular Properties

Compound Name1-(4-diazo-6-methylcyclohexa-1,5-dien-1-yl)pyrrolidine tetrafluoroborate
PubChem CID21285019
Molecular FormulaC11H15BF4N3-
Molecular Weight276.07 g/mol
Exact Mass276.13
IUPAC Name1-(4-diazo-6-methylcyclohexa-1,5-dien-1-yl)pyrrolidine tetrafluoroborate
SMILESCC1=CC(=[N+]=[N-])CC=C1N1CCCC1.F[B-](F)(F)F
InChIInChI=1S/C11H15N3.BF4/c1-9-8-10(13-12)4-5-11(9)14-6-2-3-7-14;2-1(3,4)5/h5,8H,2-4,6-7H2,1H3;/q;-1
InChIKeyGWUITNGECXVDRX-UHFFFAOYSA-N
XLogP3.29
TPSA39.64 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.07
LogP ≤ 53.29
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': '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 1-(4-diazo-6-methylcyclohexa-1,5-dien-1-yl)pyrrolidine tetrafluoroborate?
The IUPAC name of 1-(4-diazo-6-methylcyclohexa-1,5-dien-1-yl)pyrrolidine tetrafluoroborate (CID 21285019) is 1-(4-diazo-6-methylcyclohexa-1,5-dien-1-yl)pyrrolidine tetrafluoroborate.
What is the SMILES notation for 1-(4-diazo-6-methylcyclohexa-1,5-dien-1-yl)pyrrolidine tetrafluoroborate?
The canonical SMILES for 1-(4-diazo-6-methylcyclohexa-1,5-dien-1-yl)pyrrolidine tetrafluoroborate is CC1=CC(=[N+]=[N-])CC=C1N1CCCC1.F[B-](F)(F)F.
What is the InChIKey of 1-(4-diazo-6-methylcyclohexa-1,5-dien-1-yl)pyrrolidine tetrafluoroborate?
The InChIKey is GWUITNGECXVDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3.BF4/c1-9-8-10(13-12)4-5-11(9)14-6-2-3-7-14;2-1(3,4)5/h5,8H,2-4,6-7H2,1H3;/q;-1.
What are the key properties of 1-(4-diazo-6-methylcyclohexa-1,5-dien-1-yl)pyrrolidine tetrafluoroborate?
1-(4-diazo-6-methylcyclohexa-1,5-dien-1-yl)pyrrolidine tetrafluoroborate has a molecular weight of 276.07 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-diazo-6-methylcyclohexa-1,5-dien-1-yl)pyrrolidine tetrafluoroborate is sourced from PubChem (CID 21285019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).