2-methoxy-5-methyl-[1,3]dioxolo[4,5-j]phenanthridin-5-ium chloride

C16H14ClNO3 — CID 71524087

IUPAC2-methoxy-5-methyl-[1,3]dioxolo[4,5-j]phenanthridin-5-ium chloride
SMILESCOc1ccc2c(c1)c1cc3c(cc1c[n+]2C)OCO3.[Cl-]
InChIInChI=1S/C16H14NO3.ClH/c1-17-8-10-5-15-16(20-9-19-15)7-12(10)13-6-11(18-2)3-4-14(13)17;/h3-8H,9H2,1-2H3;1H/q+1;/p-1
InChIKeyBWGIUNMXTMOHFV-UHFFFAOYSA-M
MW303.75 g/mol
LogP-0.44
Rot. Bonds1

About 2-methoxy-5-methyl-[1,3]dioxolo[4,5-j]phenanthridin-5-ium chloride

2-methoxy-5-methyl-[1,3]dioxolo[4,5-j]phenanthridin-5-ium chloride (PubChem CID 71524087) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is 2-methoxy-5-methyl-[1,3]dioxolo[4,5-j]phenanthridin-5-ium chloride.

Molecular Properties

Compound Name2-methoxy-5-methyl-[1,3]dioxolo[4,5-j]phenanthridin-5-ium chloride
PubChem CID71524087
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name2-methoxy-5-methyl-[1,3]dioxolo[4,5-j]phenanthridin-5-ium chloride
SMILESCOc1ccc2c(c1)c1cc3c(cc1c[n+]2C)OCO3.[Cl-]
InChIInChI=1S/C16H14NO3.ClH/c1-17-8-10-5-15-16(20-9-19-15)7-12(10)13-6-11(18-2)3-4-14(13)17;/h3-8H,9H2,1-2H3;1H/q+1;/p-1
InChIKeyBWGIUNMXTMOHFV-UHFFFAOYSA-M
XLogP-0.44
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze 2-methoxy-5-methyl-[1,3]dioxolo[4,5-j]phenanthridin-5-ium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-methyl-[1,3]dioxolo[4,5-j]phenanthridin-5-ium chloride?
The IUPAC name of 2-methoxy-5-methyl-[1,3]dioxolo[4,5-j]phenanthridin-5-ium chloride (CID 71524087) is 2-methoxy-5-methyl-[1,3]dioxolo[4,5-j]phenanthridin-5-ium chloride.
What is the SMILES notation for 2-methoxy-5-methyl-[1,3]dioxolo[4,5-j]phenanthridin-5-ium chloride?
The canonical SMILES for 2-methoxy-5-methyl-[1,3]dioxolo[4,5-j]phenanthridin-5-ium chloride is COc1ccc2c(c1)c1cc3c(cc1c[n+]2C)OCO3.[Cl-].
What is the InChIKey of 2-methoxy-5-methyl-[1,3]dioxolo[4,5-j]phenanthridin-5-ium chloride?
The InChIKey is BWGIUNMXTMOHFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14NO3.ClH/c1-17-8-10-5-15-16(20-9-19-15)7-12(10)13-6-11(18-2)3-4-14(13)17;/h3-8H,9H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-methoxy-5-methyl-[1,3]dioxolo[4,5-j]phenanthridin-5-ium chloride?
2-methoxy-5-methyl-[1,3]dioxolo[4,5-j]phenanthridin-5-ium chloride has a molecular weight of 303.75 g/mol, XLogP of -0.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-methyl-[1,3]dioxolo[4,5-j]phenanthridin-5-ium chloride is sourced from PubChem (CID 71524087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).