3-bromo-5-hexoxycarbonylbenzenediazonium tetrafluoroborate

C13H16BBrF4N2O2 — CID 10810928

IUPAC3-bromo-5-hexoxycarbonylbenzenediazonium tetrafluoroborate
SMILESCCCCCCOC(=O)c1cc(Br)cc([N+]#N)c1.F[B-](F)(F)F
InChIInChI=1S/C13H16BrN2O2.BF4/c1-2-3-4-5-6-18-13(17)10-7-11(14)9-12(8-10)16-15;2-1(3,4)5/h7-9H,2-6H2,1H3;/q+1;-1
InChIKeyFOBNIGYIPANXIP-UHFFFAOYSA-N
MW398.99 g/mol
LogP5.97
Rot. Bonds6

About 3-bromo-5-hexoxycarbonylbenzenediazonium tetrafluoroborate

3-bromo-5-hexoxycarbonylbenzenediazonium tetrafluoroborate (PubChem CID 10810928) has the molecular formula C13H16BBrF4N2O2 and a molecular weight of 398.99 g/mol. Its IUPAC name is 3-bromo-5-hexoxycarbonylbenzenediazonium tetrafluoroborate.

Molecular Properties

Compound Name3-bromo-5-hexoxycarbonylbenzenediazonium tetrafluoroborate
PubChem CID10810928
Molecular FormulaC13H16BBrF4N2O2
Molecular Weight398.99 g/mol
Exact Mass398.04
IUPAC Name3-bromo-5-hexoxycarbonylbenzenediazonium tetrafluoroborate
SMILESCCCCCCOC(=O)c1cc(Br)cc([N+]#N)c1.F[B-](F)(F)F
InChIInChI=1S/C13H16BrN2O2.BF4/c1-2-3-4-5-6-18-13(17)10-7-11(14)9-12(8-10)16-15;2-1(3,4)5/h7-9H,2-6H2,1H3;/q+1;-1
InChIKeyFOBNIGYIPANXIP-UHFFFAOYSA-N
XLogP5.97
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.99
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-bromo-5-hexoxycarbonylbenzenediazonium tetrafluoroborate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
nonyl 3-bromo-5-nitrobenzoate
CID 121005183
octadecyl 4-bromobenzoate
CID 543643
decyl 3,5-diaminobenzoate
CID 22501528
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
dodecyl 4-(4-bromophenyl)benzoate
CID 121325063
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
tritetradecyl benzene-1,2,4-tricarboxylate
CID 69497477
trioctyl benzene-1,2,4-tricarboxylate
CID 174762560

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-hexoxycarbonylbenzenediazonium tetrafluoroborate?
The IUPAC name of 3-bromo-5-hexoxycarbonylbenzenediazonium tetrafluoroborate (CID 10810928) is 3-bromo-5-hexoxycarbonylbenzenediazonium tetrafluoroborate.
What is the SMILES notation for 3-bromo-5-hexoxycarbonylbenzenediazonium tetrafluoroborate?
The canonical SMILES for 3-bromo-5-hexoxycarbonylbenzenediazonium tetrafluoroborate is CCCCCCOC(=O)c1cc(Br)cc([N+]#N)c1.F[B-](F)(F)F.
What is the InChIKey of 3-bromo-5-hexoxycarbonylbenzenediazonium tetrafluoroborate?
The InChIKey is FOBNIGYIPANXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN2O2.BF4/c1-2-3-4-5-6-18-13(17)10-7-11(14)9-12(8-10)16-15;2-1(3,4)5/h7-9H,2-6H2,1H3;/q+1;-1.
What are the key properties of 3-bromo-5-hexoxycarbonylbenzenediazonium tetrafluoroborate?
3-bromo-5-hexoxycarbonylbenzenediazonium tetrafluoroborate has a molecular weight of 398.99 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-hexoxycarbonylbenzenediazonium tetrafluoroborate is sourced from PubChem (CID 10810928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).