3-[(9,10-dioxoanthracen-2-yl)amino]butanal

C18H15NO3 — CID 13214483

IUPAC3-[(9,10-dioxoanthracen-2-yl)amino]butanal
SMILESCC(CC=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H15NO3/c1-11(8-9-20)19-12-6-7-15-16(10-12)18(22)14-5-3-2-4-13(14)17(15)21/h2-7,9-11,19H,8H2,1H3
InChIKeyAOIVYKMIUNFQPM-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.85
Rot. Bonds4

About 3-[(9,10-dioxoanthracen-2-yl)amino]butanal

3-[(9,10-dioxoanthracen-2-yl)amino]butanal (PubChem CID 13214483) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-[(9,10-dioxoanthracen-2-yl)amino]butanal.

Molecular Properties

Compound Name3-[(9,10-dioxoanthracen-2-yl)amino]butanal
PubChem CID13214483
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name3-[(9,10-dioxoanthracen-2-yl)amino]butanal
SMILESCC(CC=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H15NO3/c1-11(8-9-20)19-12-6-7-15-16(10-12)18(22)14-5-3-2-4-13(14)17(15)21/h2-7,9-11,19H,8H2,1H3
InChIKeyAOIVYKMIUNFQPM-UHFFFAOYSA-N
XLogP2.85
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(9,10-dioxoanthracen-2-yl)amino]butanal?
The IUPAC name of 3-[(9,10-dioxoanthracen-2-yl)amino]butanal (CID 13214483) is 3-[(9,10-dioxoanthracen-2-yl)amino]butanal.
What is the SMILES notation for 3-[(9,10-dioxoanthracen-2-yl)amino]butanal?
The canonical SMILES for 3-[(9,10-dioxoanthracen-2-yl)amino]butanal is CC(CC=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-[(9,10-dioxoanthracen-2-yl)amino]butanal?
The InChIKey is AOIVYKMIUNFQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3/c1-11(8-9-20)19-12-6-7-15-16(10-12)18(22)14-5-3-2-4-13(14)17(15)21/h2-7,9-11,19H,8H2,1H3.
What are the key properties of 3-[(9,10-dioxoanthracen-2-yl)amino]butanal?
3-[(9,10-dioxoanthracen-2-yl)amino]butanal has a molecular weight of 293.32 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9,10-dioxoanthracen-2-yl)amino]butanal is sourced from PubChem (CID 13214483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).