5-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]benzene-1,3-dicarboxylic acid;methane

C23H17BrN2O6 — CID 158998141

IUPAC5-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]benzene-1,3-dicarboxylic acid;methane
SMILESC.Nc1c(Br)cc(Nc2cc(C(=O)O)cc(C(=O)O)c2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H13BrN2O6.CH4/c23-14-8-15(25-11-6-9(21(28)29)5-10(7-11)22(30)31)16-17(18(14)24)20(27)13-4-2-1-3-12(13)19(16)26;/h1-8,25H,24H2,(H,28,29)(H,30,31);1H4
InChIKeyJQZSNUURIUWYJT-UHFFFAOYSA-N
MW497.30 g/mol
LogP4.58
Rot. Bonds4

About 5-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]benzene-1,3-dicarboxylic acid;methane

5-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]benzene-1,3-dicarboxylic acid;methane (PubChem CID 158998141) has the molecular formula C23H17BrN2O6 and a molecular weight of 497.30 g/mol. Its IUPAC name is 5-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]benzene-1,3-dicarboxylic acid;methane.

Molecular Properties

Compound Name5-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]benzene-1,3-dicarboxylic acid;methane
PubChem CID158998141
Molecular FormulaC23H17BrN2O6
Molecular Weight497.30 g/mol
Exact Mass496.03
IUPAC Name5-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]benzene-1,3-dicarboxylic acid;methane
SMILESC.Nc1c(Br)cc(Nc2cc(C(=O)O)cc(C(=O)O)c2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H13BrN2O6.CH4/c23-14-8-15(25-11-6-9(21(28)29)5-10(7-11)22(30)31)16-17(18(14)24)20(27)13-4-2-1-3-12(13)19(16)26;/h1-8,25H,24H2,(H,28,29)(H,30,31);1H4
InChIKeyJQZSNUURIUWYJT-UHFFFAOYSA-N
XLogP4.58
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.30
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]benzene-1,3-dicarboxylic acid;methane?
The IUPAC name of 5-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]benzene-1,3-dicarboxylic acid;methane (CID 158998141) is 5-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]benzene-1,3-dicarboxylic acid;methane.
What is the SMILES notation for 5-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]benzene-1,3-dicarboxylic acid;methane?
The canonical SMILES for 5-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]benzene-1,3-dicarboxylic acid;methane is C.Nc1c(Br)cc(Nc2cc(C(=O)O)cc(C(=O)O)c2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 5-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]benzene-1,3-dicarboxylic acid;methane?
The InChIKey is JQZSNUURIUWYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrN2O6.CH4/c23-14-8-15(25-11-6-9(21(28)29)5-10(7-11)22(30)31)16-17(18(14)24)20(27)13-4-2-1-3-12(13)19(16)26;/h1-8,25H,24H2,(H,28,29)(H,30,31);1H4.
What are the key properties of 5-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]benzene-1,3-dicarboxylic acid;methane?
5-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]benzene-1,3-dicarboxylic acid;methane has a molecular weight of 497.30 g/mol, XLogP of 4.58, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]benzene-1,3-dicarboxylic acid;methane is sourced from PubChem (CID 158998141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).