2-(5H-benzo[h][1,6]naphthyridin-1-ium-6-yl)-1-phenylethanone bromide

C20H17BrN2O — CID 71405922

IUPAC2-(5H-benzo[h][1,6]naphthyridin-1-ium-6-yl)-1-phenylethanone bromide
SMILESO=C(CN1Cc2ccc[nH+]c2-c2ccccc21)c1ccccc1.[Br-]
InChIInChI=1S/C20H16N2O.BrH/c23-19(15-7-2-1-3-8-15)14-22-13-16-9-6-12-21-20(16)17-10-4-5-11-18(17)22;/h1-12H,13-14H2;1H
InChIKeyMNNINWZAPBDQLO-UHFFFAOYSA-N
MW381.27 g/mol
LogP0.37
Rot. Bonds3

About 2-(5H-benzo[h][1,6]naphthyridin-1-ium-6-yl)-1-phenylethanone bromide

2-(5H-benzo[h][1,6]naphthyridin-1-ium-6-yl)-1-phenylethanone bromide (PubChem CID 71405922) has the molecular formula C20H17BrN2O and a molecular weight of 381.27 g/mol. Its IUPAC name is 2-(5H-benzo[h][1,6]naphthyridin-1-ium-6-yl)-1-phenylethanone bromide.

Molecular Properties

Compound Name2-(5H-benzo[h][1,6]naphthyridin-1-ium-6-yl)-1-phenylethanone bromide
PubChem CID71405922
Molecular FormulaC20H17BrN2O
Molecular Weight381.27 g/mol
Exact Mass380.05
IUPAC Name2-(5H-benzo[h][1,6]naphthyridin-1-ium-6-yl)-1-phenylethanone bromide
SMILESO=C(CN1Cc2ccc[nH+]c2-c2ccccc21)c1ccccc1.[Br-]
InChIInChI=1S/C20H16N2O.BrH/c23-19(15-7-2-1-3-8-15)14-22-13-16-9-6-12-21-20(16)17-10-4-5-11-18(17)22;/h1-12H,13-14H2;1H
InChIKeyMNNINWZAPBDQLO-UHFFFAOYSA-N
XLogP0.37
TPSA34.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5H-benzo[h][1,6]naphthyridin-1-ium-6-yl)-1-phenylethanone bromide?
The IUPAC name of 2-(5H-benzo[h][1,6]naphthyridin-1-ium-6-yl)-1-phenylethanone bromide (CID 71405922) is 2-(5H-benzo[h][1,6]naphthyridin-1-ium-6-yl)-1-phenylethanone bromide.
What is the SMILES notation for 2-(5H-benzo[h][1,6]naphthyridin-1-ium-6-yl)-1-phenylethanone bromide?
The canonical SMILES for 2-(5H-benzo[h][1,6]naphthyridin-1-ium-6-yl)-1-phenylethanone bromide is O=C(CN1Cc2ccc[nH+]c2-c2ccccc21)c1ccccc1.[Br-].
What is the InChIKey of 2-(5H-benzo[h][1,6]naphthyridin-1-ium-6-yl)-1-phenylethanone bromide?
The InChIKey is MNNINWZAPBDQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O.BrH/c23-19(15-7-2-1-3-8-15)14-22-13-16-9-6-12-21-20(16)17-10-4-5-11-18(17)22;/h1-12H,13-14H2;1H.
What are the key properties of 2-(5H-benzo[h][1,6]naphthyridin-1-ium-6-yl)-1-phenylethanone bromide?
2-(5H-benzo[h][1,6]naphthyridin-1-ium-6-yl)-1-phenylethanone bromide has a molecular weight of 381.27 g/mol, XLogP of 0.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5H-benzo[h][1,6]naphthyridin-1-ium-6-yl)-1-phenylethanone bromide is sourced from PubChem (CID 71405922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).