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

C15H9NO3 — CID 22849

IUPAC1-amino-9,10-dioxoanthracene-2-carbaldehyde
SMILESNc1c(C=O)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H9NO3/c16-13-8(7-17)5-6-11-12(13)15(19)10-4-2-1-3-9(10)14(11)18/h1-7H,16H2
InChIKeyQUPVURNJBGAEQX-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.86
Rot. Bonds1

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

1-amino-9,10-dioxoanthracene-2-carbaldehyde (PubChem CID 22849) has the molecular formula C15H9NO3 and a molecular weight of 251.24 g/mol. Its IUPAC name is 1-amino-9,10-dioxoanthracene-2-carbaldehyde.

Molecular Properties

Compound Name1-amino-9,10-dioxoanthracene-2-carbaldehyde
PubChem CID22849
Molecular FormulaC15H9NO3
Molecular Weight251.24 g/mol
Exact Mass251.06
IUPAC Name1-amino-9,10-dioxoanthracene-2-carbaldehyde
SMILESNc1c(C=O)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H9NO3/c16-13-8(7-17)5-6-11-12(13)15(19)10-4-2-1-3-9(10)14(11)18/h1-7H,16H2
InChIKeyQUPVURNJBGAEQX-UHFFFAOYSA-N
XLogP1.86
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.86
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-9,10-dioxoanthracene-2-carbaldehyde?
The IUPAC name of 1-amino-9,10-dioxoanthracene-2-carbaldehyde (CID 22849) is 1-amino-9,10-dioxoanthracene-2-carbaldehyde.
What is the SMILES notation for 1-amino-9,10-dioxoanthracene-2-carbaldehyde?
The canonical SMILES for 1-amino-9,10-dioxoanthracene-2-carbaldehyde is Nc1c(C=O)ccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-9,10-dioxoanthracene-2-carbaldehyde?
The InChIKey is QUPVURNJBGAEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO3/c16-13-8(7-17)5-6-11-12(13)15(19)10-4-2-1-3-9(10)14(11)18/h1-7H,16H2.
What are the key properties of 1-amino-9,10-dioxoanthracene-2-carbaldehyde?
1-amino-9,10-dioxoanthracene-2-carbaldehyde has a molecular weight of 251.24 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-9,10-dioxoanthracene-2-carbaldehyde is sourced from PubChem (CID 22849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).