9-methoxy-5-methylphenanthridin-5-ium-2-ol chloride

C15H14ClNO2 — CID 71524095

IUPAC9-methoxy-5-methylphenanthridin-5-ium-2-ol chloride
SMILESCOc1ccc2c[n+](C)c3ccc(O)cc3c2c1.[Cl-]
InChIInChI=1S/C15H13NO2.ClH/c1-16-9-10-3-5-12(18-2)8-13(10)14-7-11(17)4-6-15(14)16;/h3-9H,1-2H3;1H
InChIKeyXWUIELRNSCONGN-UHFFFAOYSA-N
MW275.74 g/mol
LogP-0.46
Rot. Bonds1

About 9-methoxy-5-methylphenanthridin-5-ium-2-ol chloride

9-methoxy-5-methylphenanthridin-5-ium-2-ol chloride (PubChem CID 71524095) has the molecular formula C15H14ClNO2 and a molecular weight of 275.74 g/mol. Its IUPAC name is 9-methoxy-5-methylphenanthridin-5-ium-2-ol chloride.

Molecular Properties

Compound Name9-methoxy-5-methylphenanthridin-5-ium-2-ol chloride
PubChem CID71524095
Molecular FormulaC15H14ClNO2
Molecular Weight275.74 g/mol
Exact Mass275.07
IUPAC Name9-methoxy-5-methylphenanthridin-5-ium-2-ol chloride
SMILESCOc1ccc2c[n+](C)c3ccc(O)cc3c2c1.[Cl-]
InChIInChI=1S/C15H13NO2.ClH/c1-16-9-10-3-5-12(18-2)8-13(10)14-7-11(17)4-6-15(14)16;/h3-9H,1-2H3;1H
InChIKeyXWUIELRNSCONGN-UHFFFAOYSA-N
XLogP-0.46
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-5-methylphenanthridin-5-ium-2-ol chloride?
The IUPAC name of 9-methoxy-5-methylphenanthridin-5-ium-2-ol chloride (CID 71524095) is 9-methoxy-5-methylphenanthridin-5-ium-2-ol chloride.
What is the SMILES notation for 9-methoxy-5-methylphenanthridin-5-ium-2-ol chloride?
The canonical SMILES for 9-methoxy-5-methylphenanthridin-5-ium-2-ol chloride is COc1ccc2c[n+](C)c3ccc(O)cc3c2c1.[Cl-].
What is the InChIKey of 9-methoxy-5-methylphenanthridin-5-ium-2-ol chloride?
The InChIKey is XWUIELRNSCONGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2.ClH/c1-16-9-10-3-5-12(18-2)8-13(10)14-7-11(17)4-6-15(14)16;/h3-9H,1-2H3;1H.
What are the key properties of 9-methoxy-5-methylphenanthridin-5-ium-2-ol chloride?
9-methoxy-5-methylphenanthridin-5-ium-2-ol chloride has a molecular weight of 275.74 g/mol, XLogP of -0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-5-methylphenanthridin-5-ium-2-ol chloride is sourced from PubChem (CID 71524095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).