12H-benzo[a]phenoxazin-12-ium chloride

C16H12ClNO — CID 166611164

IUPAC12H-benzo[a]phenoxazin-12-ium chloride
SMILES[Cl-].c1ccc2c(c1)[NH2+]c1c(ccc3ccccc13)O2
InChIInChI=1S/C16H11NO.ClH/c1-2-6-12-11(5-1)9-10-15-16(12)17-13-7-3-4-8-14(13)18-15;/h1-10,17H;1H
InChIKeyXQVFWNUSPSHPJK-UHFFFAOYSA-N
MW269.73 g/mol
LogP0.48
Rot. Bonds

About 12H-benzo[a]phenoxazin-12-ium chloride

12H-benzo[a]phenoxazin-12-ium chloride (PubChem CID 166611164) has the molecular formula C16H12ClNO and a molecular weight of 269.73 g/mol. Its IUPAC name is 12H-benzo[a]phenoxazin-12-ium chloride.

Molecular Properties

Compound Name12H-benzo[a]phenoxazin-12-ium chloride
PubChem CID166611164
Molecular FormulaC16H12ClNO
Molecular Weight269.73 g/mol
Exact Mass269.06
IUPAC Name12H-benzo[a]phenoxazin-12-ium chloride
SMILES[Cl-].c1ccc2c(c1)[NH2+]c1c(ccc3ccccc13)O2
InChIInChI=1S/C16H11NO.ClH/c1-2-6-12-11(5-1)9-10-15-16(12)17-13-7-3-4-8-14(13)18-15;/h1-10,17H;1H
InChIKeyXQVFWNUSPSHPJK-UHFFFAOYSA-N
XLogP0.48
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12H-benzo[a]phenoxazin-12-ium chloride?
The IUPAC name of 12H-benzo[a]phenoxazin-12-ium chloride (CID 166611164) is 12H-benzo[a]phenoxazin-12-ium chloride.
What is the SMILES notation for 12H-benzo[a]phenoxazin-12-ium chloride?
The canonical SMILES for 12H-benzo[a]phenoxazin-12-ium chloride is [Cl-].c1ccc2c(c1)[NH2+]c1c(ccc3ccccc13)O2.
What is the InChIKey of 12H-benzo[a]phenoxazin-12-ium chloride?
The InChIKey is XQVFWNUSPSHPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO.ClH/c1-2-6-12-11(5-1)9-10-15-16(12)17-13-7-3-4-8-14(13)18-15;/h1-10,17H;1H.
What are the key properties of 12H-benzo[a]phenoxazin-12-ium chloride?
12H-benzo[a]phenoxazin-12-ium chloride has a molecular weight of 269.73 g/mol, XLogP of 0.48, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12H-benzo[a]phenoxazin-12-ium chloride is sourced from PubChem (CID 166611164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).