3-diazonio-1-methylindol-2-olate

C9H7N3O — CID 599343

IUPAC3-diazonio-1-methylindol-2-olate
SMILESCn1c([O-])c([N+]#N)c2ccccc21
InChIInChI=1S/C9H7N3O/c1-12-7-5-3-2-4-6(7)8(11-10)9(12)13/h2-5H,1H3
InChIKeyBDVJDCNYDDTQAY-UHFFFAOYSA-N
MW173.17 g/mol
LogP1.74
Rot. Bonds

About 3-diazonio-1-methylindol-2-olate

3-diazonio-1-methylindol-2-olate (PubChem CID 599343) has the molecular formula C9H7N3O and a molecular weight of 173.17 g/mol. Its IUPAC name is 3-diazonio-1-methylindol-2-olate.

Molecular Properties

Compound Name3-diazonio-1-methylindol-2-olate
PubChem CID599343
Molecular FormulaC9H7N3O
Molecular Weight173.17 g/mol
Exact Mass173.06
IUPAC Name3-diazonio-1-methylindol-2-olate
SMILESCn1c([O-])c([N+]#N)c2ccccc21
InChIInChI=1S/C9H7N3O/c1-12-7-5-3-2-4-6(7)8(11-10)9(12)13/h2-5H,1H3
InChIKeyBDVJDCNYDDTQAY-UHFFFAOYSA-N
XLogP1.74
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-diazonio-1-methylindol-2-olate?
The IUPAC name of 3-diazonio-1-methylindol-2-olate (CID 599343) is 3-diazonio-1-methylindol-2-olate.
What is the SMILES notation for 3-diazonio-1-methylindol-2-olate?
The canonical SMILES for 3-diazonio-1-methylindol-2-olate is Cn1c([O-])c([N+]#N)c2ccccc21.
What is the InChIKey of 3-diazonio-1-methylindol-2-olate?
The InChIKey is BDVJDCNYDDTQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O/c1-12-7-5-3-2-4-6(7)8(11-10)9(12)13/h2-5H,1H3.
What are the key properties of 3-diazonio-1-methylindol-2-olate?
3-diazonio-1-methylindol-2-olate has a molecular weight of 173.17 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diazonio-1-methylindol-2-olate is sourced from PubChem (CID 599343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).