3-bromo-6-hydroxy-9-methyl-8,9-dihydro-7H-benzo[7]annulene-5-diazonium

C12H12BrN2O+ — CID 10923910

IUPAC3-bromo-6-hydroxy-9-methyl-8,9-dihydro-7H-benzo[7]annulene-5-diazonium
SMILESCC1CCC(O)=C([N+]#N)c2cc(Br)ccc21
InChIInChI=1S/C12H11BrN2O/c1-7-2-5-11(16)12(15-14)10-6-8(13)3-4-9(7)10/h3-4,6-7H,2,5H2,1H3/p+1
InChIKeyLZNVVBUQMNRTPO-UHFFFAOYSA-O
MW280.14 g/mol
LogP4.43
Rot. Bonds

About 3-bromo-6-hydroxy-9-methyl-8,9-dihydro-7H-benzo[7]annulene-5-diazonium

3-bromo-6-hydroxy-9-methyl-8,9-dihydro-7H-benzo[7]annulene-5-diazonium (PubChem CID 10923910) has the molecular formula C12H12BrN2O+ and a molecular weight of 280.14 g/mol. Its IUPAC name is 3-bromo-6-hydroxy-9-methyl-8,9-dihydro-7H-benzo[7]annulene-5-diazonium.

Molecular Properties

Compound Name3-bromo-6-hydroxy-9-methyl-8,9-dihydro-7H-benzo[7]annulene-5-diazonium
PubChem CID10923910
Molecular FormulaC12H12BrN2O+
Molecular Weight280.14 g/mol
Exact Mass279.01
IUPAC Name3-bromo-6-hydroxy-9-methyl-8,9-dihydro-7H-benzo[7]annulene-5-diazonium
SMILESCC1CCC(O)=C([N+]#N)c2cc(Br)ccc21
InChIInChI=1S/C12H11BrN2O/c1-7-2-5-11(16)12(15-14)10-6-8(13)3-4-9(7)10/h3-4,6-7H,2,5H2,1H3/p+1
InChIKeyLZNVVBUQMNRTPO-UHFFFAOYSA-O
XLogP4.43
TPSA48.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.14
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-4-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 115417625
2-bromo-5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 167601855
(8R,10R)-5,13-dibromo-8,10-dimethyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene
CID 163273815
5-methyl-8-oxo-6,7-dihydro-5H-naphthalene-2-sulfonamide
CID 115420370
5-bromo-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine
CID 22349548
4,8,14-trimethyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene
CID 142288787
(1S)-5-bromo-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine
CID 167334523
CID 158113717
CID 158113717
(5R,8S)-5-methyl-8-propan-2-yl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 156581280
5-bromo-1-deuterio-2,3-dihydroinden-1-amine
CID 172734129
4-bromo-2-(5-bromo-2-methylphenyl)phenol
CID 170237414
5-bromo-N-(2-methylpentan-3-yl)-2,3-dihydro-1H-inden-1-amine
CID 63455836

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-hydroxy-9-methyl-8,9-dihydro-7H-benzo[7]annulene-5-diazonium?
The IUPAC name of 3-bromo-6-hydroxy-9-methyl-8,9-dihydro-7H-benzo[7]annulene-5-diazonium (CID 10923910) is 3-bromo-6-hydroxy-9-methyl-8,9-dihydro-7H-benzo[7]annulene-5-diazonium.
What is the SMILES notation for 3-bromo-6-hydroxy-9-methyl-8,9-dihydro-7H-benzo[7]annulene-5-diazonium?
The canonical SMILES for 3-bromo-6-hydroxy-9-methyl-8,9-dihydro-7H-benzo[7]annulene-5-diazonium is CC1CCC(O)=C([N+]#N)c2cc(Br)ccc21.
What is the InChIKey of 3-bromo-6-hydroxy-9-methyl-8,9-dihydro-7H-benzo[7]annulene-5-diazonium?
The InChIKey is LZNVVBUQMNRTPO-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H11BrN2O/c1-7-2-5-11(16)12(15-14)10-6-8(13)3-4-9(7)10/h3-4,6-7H,2,5H2,1H3/p+1.
What are the key properties of 3-bromo-6-hydroxy-9-methyl-8,9-dihydro-7H-benzo[7]annulene-5-diazonium?
3-bromo-6-hydroxy-9-methyl-8,9-dihydro-7H-benzo[7]annulene-5-diazonium has a molecular weight of 280.14 g/mol, XLogP of 4.43, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-hydroxy-9-methyl-8,9-dihydro-7H-benzo[7]annulene-5-diazonium is sourced from PubChem (CID 10923910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).