2-(4-bromoanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione

C22H16BrN2O2+ — CID 19209295

IUPAC2-(4-bromoanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
SMILESCc1cc[n+](C2=C(Nc3ccc(Br)cc3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H15BrN2O2/c1-14-10-12-25(13-11-14)20-19(24-16-8-6-15(23)7-9-16)21(26)17-4-2-3-5-18(17)22(20)27/h2-13H,1H3/p+1
InChIKeyYQMYSQPJQGWWQD-UHFFFAOYSA-O
MW420.29 g/mol
LogP4.40
Rot. Bonds3

About 2-(4-bromoanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione

2-(4-bromoanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione (PubChem CID 19209295) has the molecular formula C22H16BrN2O2+ and a molecular weight of 420.29 g/mol. Its IUPAC name is 2-(4-bromoanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(4-bromoanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
PubChem CID19209295
Molecular FormulaC22H16BrN2O2+
Molecular Weight420.29 g/mol
Exact Mass419.04
IUPAC Name2-(4-bromoanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
SMILESCc1cc[n+](C2=C(Nc3ccc(Br)cc3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H15BrN2O2/c1-14-10-12-25(13-11-14)20-19(24-16-8-6-15(23)7-9-16)21(26)17-4-2-3-5-18(17)22(20)27/h2-13H,1H3/p+1
InChIKeyYQMYSQPJQGWWQD-UHFFFAOYSA-O
XLogP4.40
TPSA50.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloroanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
CID 19209275
2-(3,5-dimethylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
CID 4040800
2-(3-methylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
CID 19209254
2-(3,5-dichloroanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
CID 19209277
2-(3,5-dimethylpyridin-1-ium-1-yl)-3-(4-methylanilino)naphthalene-1,4-dione iodide
CID 19209307
2-(2-ethylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione iodide
CID 19209260
2-(4-methylpyridin-1-ium-1-yl)-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
CID 4545636
2-amino-3-(4-bromoanilino)naphthalene-1,4-dione
CID 4982829
2-(2,4-dimethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione
CID 19209206
2-(4-chloro-2-methylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione
CID 19209247
3-(4-bromoanilino)-2-phenylinden-1-one
CID 5224479
2-(2,6-diethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione
CID 19209220

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione?
The IUPAC name of 2-(4-bromoanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione (CID 19209295) is 2-(4-bromoanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione.
What is the SMILES notation for 2-(4-bromoanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione?
The canonical SMILES for 2-(4-bromoanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione is Cc1cc[n+](C2=C(Nc3ccc(Br)cc3)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(4-bromoanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione?
The InChIKey is YQMYSQPJQGWWQD-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H15BrN2O2/c1-14-10-12-25(13-11-14)20-19(24-16-8-6-15(23)7-9-16)21(26)17-4-2-3-5-18(17)22(20)27/h2-13H,1H3/p+1.
What are the key properties of 2-(4-bromoanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione?
2-(4-bromoanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione has a molecular weight of 420.29 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione is sourced from PubChem (CID 19209295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).