5-methylphenanthridin-5-ium-8,9-diol

C14H12NO2+ — CID 12831238

IUPAC5-methylphenanthridin-5-ium-8,9-diol
SMILESC[n+]1cc2cc(O)c(O)cc2c2ccccc21
InChIInChI=1S/C14H11NO2/c1-15-8-9-6-13(16)14(17)7-11(9)10-4-2-3-5-12(10)15/h2-8,16H,1H3/p+1
InChIKeyXGCDFTNNGXUGBN-UHFFFAOYSA-O
MW226.25 g/mol
LogP2.23
Rot. Bonds

About 5-methylphenanthridin-5-ium-8,9-diol

5-methylphenanthridin-5-ium-8,9-diol (PubChem CID 12831238) has the molecular formula C14H12NO2+ and a molecular weight of 226.25 g/mol. Its IUPAC name is 5-methylphenanthridin-5-ium-8,9-diol.

Molecular Properties

Compound Name5-methylphenanthridin-5-ium-8,9-diol
PubChem CID12831238
Molecular FormulaC14H12NO2+
Molecular Weight226.25 g/mol
Exact Mass226.09
IUPAC Name5-methylphenanthridin-5-ium-8,9-diol
SMILESC[n+]1cc2cc(O)c(O)cc2c2ccccc21
InChIInChI=1S/C14H11NO2/c1-15-8-9-6-13(16)14(17)7-11(9)10-4-2-3-5-12(10)15/h2-8,16H,1H3/p+1
InChIKeyXGCDFTNNGXUGBN-UHFFFAOYSA-O
XLogP2.23
TPSA44.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

8,9-dimethoxy-5-methylphenanthridin-5-ium
CID 3301517
phenanthrene-2,3-diol
CID 23048019
4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]benzene-1,2-diol iodide
CID 54610208
1-methyl-3-methylsulfanylquinolin-1-ium-5,6-diol
CID 90143882
naphthalene-2,3-diol;titanium
CID 87616563
sodium naphthalene-2,3-diol
CID 23069442
4-methyl-13-aza-4-azoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,3,5,7,9,11,14,16,18,20-decaene iodide
CID 118723068
1-methylquinolin-1-ium-3-thiol
CID 23422217
3-chloro-2-methylisoquinolin-2-ium
CID 5188840
1-methyl-4-methylsulfanylquinolin-1-ium-6,7-diol
CID 90143884
5-methylbenzo[c]phenanthridin-5-ium-2,3,7,8-tetrol
CID 25138382
1-methyl-3-methylsulfanyl-N-phenylquinolin-1-ium-4-amine
CID 10620540

Frequently Asked Questions

What is the IUPAC name of 5-methylphenanthridin-5-ium-8,9-diol?
The IUPAC name of 5-methylphenanthridin-5-ium-8,9-diol (CID 12831238) is 5-methylphenanthridin-5-ium-8,9-diol.
What is the SMILES notation for 5-methylphenanthridin-5-ium-8,9-diol?
The canonical SMILES for 5-methylphenanthridin-5-ium-8,9-diol is C[n+]1cc2cc(O)c(O)cc2c2ccccc21.
What is the InChIKey of 5-methylphenanthridin-5-ium-8,9-diol?
The InChIKey is XGCDFTNNGXUGBN-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H11NO2/c1-15-8-9-6-13(16)14(17)7-11(9)10-4-2-3-5-12(10)15/h2-8,16H,1H3/p+1.
What are the key properties of 5-methylphenanthridin-5-ium-8,9-diol?
5-methylphenanthridin-5-ium-8,9-diol has a molecular weight of 226.25 g/mol, XLogP of 2.23, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylphenanthridin-5-ium-8,9-diol is sourced from PubChem (CID 12831238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).