2-fluoro-8-methoxy-5-methylphenanthridin-5-ium chloride

C15H13ClFNO — CID 90643944

IUPAC2-fluoro-8-methoxy-5-methylphenanthridin-5-ium chloride
SMILESCOc1ccc2c(c1)c[n+](C)c1ccc(F)cc21.[Cl-]
InChIInChI=1S/C15H13FNO.ClH/c1-17-9-10-7-12(18-2)4-5-13(10)14-8-11(16)3-6-15(14)17;/h3-9H,1-2H3;1H/q+1;/p-1
InChIKeyKOKAAJZXDBADLC-UHFFFAOYSA-M
MW277.73 g/mol
LogP-0.03
Rot. Bonds1

About 2-fluoro-8-methoxy-5-methylphenanthridin-5-ium chloride

2-fluoro-8-methoxy-5-methylphenanthridin-5-ium chloride (PubChem CID 90643944) has the molecular formula C15H13ClFNO and a molecular weight of 277.73 g/mol. Its IUPAC name is 2-fluoro-8-methoxy-5-methylphenanthridin-5-ium chloride.

Molecular Properties

Compound Name2-fluoro-8-methoxy-5-methylphenanthridin-5-ium chloride
PubChem CID90643944
Molecular FormulaC15H13ClFNO
Molecular Weight277.73 g/mol
Exact Mass277.07
IUPAC Name2-fluoro-8-methoxy-5-methylphenanthridin-5-ium chloride
SMILESCOc1ccc2c(c1)c[n+](C)c1ccc(F)cc21.[Cl-]
InChIInChI=1S/C15H13FNO.ClH/c1-17-9-10-7-12(18-2)4-5-13(10)14-8-11(16)3-6-15(14)17;/h3-9H,1-2H3;1H/q+1;/p-1
InChIKeyKOKAAJZXDBADLC-UHFFFAOYSA-M
XLogP-0.03
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-fluoro-8-methoxy-5-methylphenanthridin-5-ium chloride?
The IUPAC name of 2-fluoro-8-methoxy-5-methylphenanthridin-5-ium chloride (CID 90643944) is 2-fluoro-8-methoxy-5-methylphenanthridin-5-ium chloride.
What is the SMILES notation for 2-fluoro-8-methoxy-5-methylphenanthridin-5-ium chloride?
The canonical SMILES for 2-fluoro-8-methoxy-5-methylphenanthridin-5-ium chloride is COc1ccc2c(c1)c[n+](C)c1ccc(F)cc21.[Cl-].
What is the InChIKey of 2-fluoro-8-methoxy-5-methylphenanthridin-5-ium chloride?
The InChIKey is KOKAAJZXDBADLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13FNO.ClH/c1-17-9-10-7-12(18-2)4-5-13(10)14-8-11(16)3-6-15(14)17;/h3-9H,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-fluoro-8-methoxy-5-methylphenanthridin-5-ium chloride?
2-fluoro-8-methoxy-5-methylphenanthridin-5-ium chloride has a molecular weight of 277.73 g/mol, XLogP of -0.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-8-methoxy-5-methylphenanthridin-5-ium chloride is sourced from PubChem (CID 90643944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).