1,1-dimethyl-3-oxo-2H-indene-5-diazonium bromide

C11H11BrN2O — CID 10849424

IUPAC1,1-dimethyl-3-oxo-2H-indene-5-diazonium bromide
SMILESCC1(C)CC(=O)c2cc([N+]#N)ccc21.[Br-]
InChIInChI=1S/C11H11N2O.BrH/c1-11(2)6-10(14)8-5-7(13-12)3-4-9(8)11;/h3-5H,6H2,1-2H3;1H/q+1;/p-1
InChIKeyRSERJVZKHQESHY-UHFFFAOYSA-M
MW267.13 g/mol
LogP0.04
Rot. Bonds

About 1,1-dimethyl-3-oxo-2H-indene-5-diazonium bromide

1,1-dimethyl-3-oxo-2H-indene-5-diazonium bromide (PubChem CID 10849424) has the molecular formula C11H11BrN2O and a molecular weight of 267.13 g/mol. Its IUPAC name is 1,1-dimethyl-3-oxo-2H-indene-5-diazonium bromide.

Molecular Properties

Compound Name1,1-dimethyl-3-oxo-2H-indene-5-diazonium bromide
PubChem CID10849424
Molecular FormulaC11H11BrN2O
Molecular Weight267.13 g/mol
Exact Mass266.01
IUPAC Name1,1-dimethyl-3-oxo-2H-indene-5-diazonium bromide
SMILESCC1(C)CC(=O)c2cc([N+]#N)ccc21.[Br-]
InChIInChI=1S/C11H11N2O.BrH/c1-11(2)6-10(14)8-5-7(13-12)3-4-9(8)11;/h3-5H,6H2,1-2H3;1H/q+1;/p-1
InChIKeyRSERJVZKHQESHY-UHFFFAOYSA-M
XLogP0.04
TPSA45.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.13
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-oxo-2H-indene-5-diazonium bromide?
The IUPAC name of 1,1-dimethyl-3-oxo-2H-indene-5-diazonium bromide (CID 10849424) is 1,1-dimethyl-3-oxo-2H-indene-5-diazonium bromide.
What is the SMILES notation for 1,1-dimethyl-3-oxo-2H-indene-5-diazonium bromide?
The canonical SMILES for 1,1-dimethyl-3-oxo-2H-indene-5-diazonium bromide is CC1(C)CC(=O)c2cc([N+]#N)ccc21.[Br-].
What is the InChIKey of 1,1-dimethyl-3-oxo-2H-indene-5-diazonium bromide?
The InChIKey is RSERJVZKHQESHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11N2O.BrH/c1-11(2)6-10(14)8-5-7(13-12)3-4-9(8)11;/h3-5H,6H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1,1-dimethyl-3-oxo-2H-indene-5-diazonium bromide?
1,1-dimethyl-3-oxo-2H-indene-5-diazonium bromide has a molecular weight of 267.13 g/mol, XLogP of 0.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-oxo-2H-indene-5-diazonium bromide is sourced from PubChem (CID 10849424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).