2-methylideneindole-5,6-diol

C9H7NO2 — CID 135977810

IUPAC2-methylideneindole-5,6-diol
SMILESC=C1C=c2cc(O)c(O)cc2=N1
InChIInChI=1S/C9H7NO2/c1-5-2-6-3-8(11)9(12)4-7(6)10-5/h2-4,11-12H,1H2
InChIKeyFHIOZLSFXMIPJI-UHFFFAOYSA-N
MW161.16 g/mol
LogP0.03
Rot. Bonds

About 2-methylideneindole-5,6-diol

2-methylideneindole-5,6-diol (PubChem CID 135977810) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 2-methylideneindole-5,6-diol.

Molecular Properties

Compound Name2-methylideneindole-5,6-diol
PubChem CID135977810
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name2-methylideneindole-5,6-diol
SMILESC=C1C=c2cc(O)c(O)cc2=N1
InChIInChI=1S/C9H7NO2/c1-5-2-6-3-8(11)9(12)4-7(6)10-5/h2-4,11-12H,1H2
InChIKeyFHIOZLSFXMIPJI-UHFFFAOYSA-N
XLogP0.03
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2H-indole-5,6-diol
CID 138753219
5H-carbazol-4-ol
CID 136010341
Cyclopenta[b]indol-8-ol
CID 136161764
Cyclopenta[b]indol-7-ol;hydrate;hydrochloride
CID 159034649
Carbazole-2,2-diol
CID 11593628
2-Methylideneindol-4-ol
CID 140808094

Frequently Asked Questions

What is the IUPAC name of 2-methylideneindole-5,6-diol?
The IUPAC name of 2-methylideneindole-5,6-diol (CID 135977810) is 2-methylideneindole-5,6-diol.
What is the SMILES notation for 2-methylideneindole-5,6-diol?
The canonical SMILES for 2-methylideneindole-5,6-diol is C=C1C=c2cc(O)c(O)cc2=N1.
What is the InChIKey of 2-methylideneindole-5,6-diol?
The InChIKey is FHIOZLSFXMIPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c1-5-2-6-3-8(11)9(12)4-7(6)10-5/h2-4,11-12H,1H2.
What are the key properties of 2-methylideneindole-5,6-diol?
2-methylideneindole-5,6-diol has a molecular weight of 161.16 g/mol, XLogP of 0.03, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylideneindole-5,6-diol is sourced from PubChem (CID 135977810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).