1-amino-4-bromo-9,10-dioxoanthracene-2,7-disulfonic acid

C14H8BrNO8S2 — CID 53422342

IUPAC1-amino-4-bromo-9,10-dioxoanthracene-2,7-disulfonic acid
SMILESNc1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1cc(S(=O)(=O)O)ccc1C2=O
InChIInChI=1S/C14H8BrNO8S2/c15-8-4-9(26(22,23)24)12(16)11-10(8)13(17)6-2-1-5(25(19,20)21)3-7(6)14(11)18/h1-4H,16H2,(H,19,20,21)(H,22,23,24)
InChIKeyPVFAZXZWZWOVCY-UHFFFAOYSA-N
MW462.26 g/mol
LogP1.30
Rot. Bonds2

About 1-amino-4-bromo-9,10-dioxoanthracene-2,7-disulfonic acid

1-amino-4-bromo-9,10-dioxoanthracene-2,7-disulfonic acid (PubChem CID 53422342) has the molecular formula C14H8BrNO8S2 and a molecular weight of 462.26 g/mol. Its IUPAC name is 1-amino-4-bromo-9,10-dioxoanthracene-2,7-disulfonic acid.

Molecular Properties

Compound Name1-amino-4-bromo-9,10-dioxoanthracene-2,7-disulfonic acid
PubChem CID53422342
Molecular FormulaC14H8BrNO8S2
Molecular Weight462.26 g/mol
Exact Mass460.89
IUPAC Name1-amino-4-bromo-9,10-dioxoanthracene-2,7-disulfonic acid
SMILESNc1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1cc(S(=O)(=O)O)ccc1C2=O
InChIInChI=1S/C14H8BrNO8S2/c15-8-4-9(26(22,23)24)12(16)11-10(8)13(17)6-2-1-5(25(19,20)21)3-7(6)14(11)18/h1-4H,16H2,(H,19,20,21)(H,22,23,24)
InChIKeyPVFAZXZWZWOVCY-UHFFFAOYSA-N
XLogP1.30
TPSA168.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.26
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-bromo-9,10-dioxoanthracene-2,7-disulfonic acid?
The IUPAC name of 1-amino-4-bromo-9,10-dioxoanthracene-2,7-disulfonic acid (CID 53422342) is 1-amino-4-bromo-9,10-dioxoanthracene-2,7-disulfonic acid.
What is the SMILES notation for 1-amino-4-bromo-9,10-dioxoanthracene-2,7-disulfonic acid?
The canonical SMILES for 1-amino-4-bromo-9,10-dioxoanthracene-2,7-disulfonic acid is Nc1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1cc(S(=O)(=O)O)ccc1C2=O.
What is the InChIKey of 1-amino-4-bromo-9,10-dioxoanthracene-2,7-disulfonic acid?
The InChIKey is PVFAZXZWZWOVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrNO8S2/c15-8-4-9(26(22,23)24)12(16)11-10(8)13(17)6-2-1-5(25(19,20)21)3-7(6)14(11)18/h1-4H,16H2,(H,19,20,21)(H,22,23,24).
What are the key properties of 1-amino-4-bromo-9,10-dioxoanthracene-2,7-disulfonic acid?
1-amino-4-bromo-9,10-dioxoanthracene-2,7-disulfonic acid has a molecular weight of 462.26 g/mol, XLogP of 1.30, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-bromo-9,10-dioxoanthracene-2,7-disulfonic acid is sourced from PubChem (CID 53422342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).