5-bromo-3-diazo-1-methylindol-2-one

C9H6BrN3O — CID 154710254

IUPAC5-bromo-3-diazo-1-methylindol-2-one
SMILESCN1C(=O)C(=[N+]=[N-])c2cc(Br)ccc21
InChIInChI=1S/C9H6BrN3O/c1-13-7-3-2-5(10)4-6(7)8(12-11)9(13)14/h2-4H,1H3
InChIKeyPJHCPDCLTGHWMW-UHFFFAOYSA-N
MW252.07 g/mol
LogP1.44
Rot. Bonds

About 5-bromo-3-diazo-1-methylindol-2-one

5-bromo-3-diazo-1-methylindol-2-one (PubChem CID 154710254) has the molecular formula C9H6BrN3O and a molecular weight of 252.07 g/mol. Its IUPAC name is 5-bromo-3-diazo-1-methylindol-2-one.

Molecular Properties

Compound Name5-bromo-3-diazo-1-methylindol-2-one
PubChem CID154710254
Molecular FormulaC9H6BrN3O
Molecular Weight252.07 g/mol
Exact Mass250.97
IUPAC Name5-bromo-3-diazo-1-methylindol-2-one
SMILESCN1C(=O)C(=[N+]=[N-])c2cc(Br)ccc21
InChIInChI=1S/C9H6BrN3O/c1-13-7-3-2-5(10)4-6(7)8(12-11)9(13)14/h2-4H,1H3
InChIKeyPJHCPDCLTGHWMW-UHFFFAOYSA-N
XLogP1.44
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.07
LogP ≤ 51.44
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': '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 5-bromo-3-diazo-1-methylindol-2-one?
The IUPAC name of 5-bromo-3-diazo-1-methylindol-2-one (CID 154710254) is 5-bromo-3-diazo-1-methylindol-2-one.
What is the SMILES notation for 5-bromo-3-diazo-1-methylindol-2-one?
The canonical SMILES for 5-bromo-3-diazo-1-methylindol-2-one is CN1C(=O)C(=[N+]=[N-])c2cc(Br)ccc21.
What is the InChIKey of 5-bromo-3-diazo-1-methylindol-2-one?
The InChIKey is PJHCPDCLTGHWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN3O/c1-13-7-3-2-5(10)4-6(7)8(12-11)9(13)14/h2-4H,1H3.
What are the key properties of 5-bromo-3-diazo-1-methylindol-2-one?
5-bromo-3-diazo-1-methylindol-2-one has a molecular weight of 252.07 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-diazo-1-methylindol-2-one is sourced from PubChem (CID 154710254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).