1-amino-4-bromo-9,10-dioxoanthracene-2-carbaldehyde

C15H8BrNO3 — CID 627335

IUPAC1-amino-4-bromo-9,10-dioxoanthracene-2-carbaldehyde
SMILESNc1c(C=O)cc(Br)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H8BrNO3/c16-10-5-7(6-18)13(17)12-11(10)14(19)8-3-1-2-4-9(8)15(12)20/h1-6H,17H2
InChIKeyFOFHLAQACXCJQN-UHFFFAOYSA-N
MW330.14 g/mol
LogP2.62
Rot. Bonds1

About 1-amino-4-bromo-9,10-dioxoanthracene-2-carbaldehyde

1-amino-4-bromo-9,10-dioxoanthracene-2-carbaldehyde (PubChem CID 627335) has the molecular formula C15H8BrNO3 and a molecular weight of 330.14 g/mol. Its IUPAC name is 1-amino-4-bromo-9,10-dioxoanthracene-2-carbaldehyde.

Molecular Properties

Compound Name1-amino-4-bromo-9,10-dioxoanthracene-2-carbaldehyde
PubChem CID627335
Molecular FormulaC15H8BrNO3
Molecular Weight330.14 g/mol
Exact Mass328.97
IUPAC Name1-amino-4-bromo-9,10-dioxoanthracene-2-carbaldehyde
SMILESNc1c(C=O)cc(Br)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H8BrNO3/c16-10-5-7(6-18)13(17)12-11(10)14(19)8-3-1-2-4-9(8)15(12)20/h1-6H,17H2
InChIKeyFOFHLAQACXCJQN-UHFFFAOYSA-N
XLogP2.62
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.14
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-bromo-9,10-dioxoanthracene-2-carbaldehyde?
The IUPAC name of 1-amino-4-bromo-9,10-dioxoanthracene-2-carbaldehyde (CID 627335) is 1-amino-4-bromo-9,10-dioxoanthracene-2-carbaldehyde.
What is the SMILES notation for 1-amino-4-bromo-9,10-dioxoanthracene-2-carbaldehyde?
The canonical SMILES for 1-amino-4-bromo-9,10-dioxoanthracene-2-carbaldehyde is Nc1c(C=O)cc(Br)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-bromo-9,10-dioxoanthracene-2-carbaldehyde?
The InChIKey is FOFHLAQACXCJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrNO3/c16-10-5-7(6-18)13(17)12-11(10)14(19)8-3-1-2-4-9(8)15(12)20/h1-6H,17H2.
What are the key properties of 1-amino-4-bromo-9,10-dioxoanthracene-2-carbaldehyde?
1-amino-4-bromo-9,10-dioxoanthracene-2-carbaldehyde has a molecular weight of 330.14 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-bromo-9,10-dioxoanthracene-2-carbaldehyde is sourced from PubChem (CID 627335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).