2-bromo-3-(dimethylamino)-5-methoxynaphthalene-1,4-dione

C13H12BrNO3 — CID 10425468

IUPAC2-bromo-3-(dimethylamino)-5-methoxynaphthalene-1,4-dione
SMILESCOc1cccc2c1C(=O)C(N(C)C)=C(Br)C2=O
InChIInChI=1S/C13H12BrNO3/c1-15(2)11-10(14)12(16)7-5-4-6-8(18-3)9(7)13(11)17/h4-6H,1-3H3
InChIKeyWHWYHBMPKMAKHQ-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.24
Rot. Bonds2

About 2-bromo-3-(dimethylamino)-5-methoxynaphthalene-1,4-dione

2-bromo-3-(dimethylamino)-5-methoxynaphthalene-1,4-dione (PubChem CID 10425468) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 2-bromo-3-(dimethylamino)-5-methoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-bromo-3-(dimethylamino)-5-methoxynaphthalene-1,4-dione
PubChem CID10425468
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name2-bromo-3-(dimethylamino)-5-methoxynaphthalene-1,4-dione
SMILESCOc1cccc2c1C(=O)C(N(C)C)=C(Br)C2=O
InChIInChI=1S/C13H12BrNO3/c1-15(2)11-10(14)12(16)7-5-4-6-8(18-3)9(7)13(11)17/h4-6H,1-3H3
InChIKeyWHWYHBMPKMAKHQ-UHFFFAOYSA-N
XLogP2.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

1,5-dimethoxyfluoren-9-one
CID 19594782
5-methoxy-2-(5-methoxy-3-methyl-1,4-dioxonaphthalen-2-yl)-3-methylnaphthalene-1,4-dione
CID 633617
2-bromo-1,3-bis(2,6-dimethoxyphenyl)benzene
CID 51042386
dimethyl 5-methoxy-1,4-dioxonaphthalene-2,3-dicarboxylate
CID 10470278
1-methoxy-5-prop-2-enoxyanthracene-9,10-dione
CID 100970619
5-methoxytetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),4(9),5,7,13-pentaene-3,10-dione
CID 85139008
1-(2-hydroxyethoxy)-5-methoxyanthracene-9,10-dione
CID 90269328
5-methoxy-2-(trideuteriomethyl)naphthalene-1,4-dione
CID 162641575
1-(dimethylamino)-4-methoxyanthracene-9,10-dione
CID 12750463
[2-(2,6-dimethoxyphenyl)-6-phosphanylphenyl]phosphane
CID 141349618
5-methoxy-9,10-dioxoanthracene-2-carbaldehyde
CID 95931045
7-methoxy-2-methyl-3-phenylinden-1-one
CID 101034748

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(dimethylamino)-5-methoxynaphthalene-1,4-dione?
The IUPAC name of 2-bromo-3-(dimethylamino)-5-methoxynaphthalene-1,4-dione (CID 10425468) is 2-bromo-3-(dimethylamino)-5-methoxynaphthalene-1,4-dione.
What is the SMILES notation for 2-bromo-3-(dimethylamino)-5-methoxynaphthalene-1,4-dione?
The canonical SMILES for 2-bromo-3-(dimethylamino)-5-methoxynaphthalene-1,4-dione is COc1cccc2c1C(=O)C(N(C)C)=C(Br)C2=O.
What is the InChIKey of 2-bromo-3-(dimethylamino)-5-methoxynaphthalene-1,4-dione?
The InChIKey is WHWYHBMPKMAKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-15(2)11-10(14)12(16)7-5-4-6-8(18-3)9(7)13(11)17/h4-6H,1-3H3.
What are the key properties of 2-bromo-3-(dimethylamino)-5-methoxynaphthalene-1,4-dione?
2-bromo-3-(dimethylamino)-5-methoxynaphthalene-1,4-dione has a molecular weight of 310.15 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(dimethylamino)-5-methoxynaphthalene-1,4-dione is sourced from PubChem (CID 10425468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).