1-(methylamino)-9,10-dioxoanthracene-2-carboxylic acid

C16H11NO4 — CID 3126042

IUPAC1-(methylamino)-9,10-dioxoanthracene-2-carboxylic acid
SMILESCNc1c(C(=O)O)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H11NO4/c1-17-13-11(16(20)21)7-6-10-12(13)15(19)9-5-3-2-4-8(9)14(10)18/h2-7,17H,1H3,(H,20,21)
InChIKeyFNTSHBHJZQRXCT-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.20
Rot. Bonds2

About 1-(methylamino)-9,10-dioxoanthracene-2-carboxylic acid

1-(methylamino)-9,10-dioxoanthracene-2-carboxylic acid (PubChem CID 3126042) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 1-(methylamino)-9,10-dioxoanthracene-2-carboxylic acid.

Molecular Properties

Compound Name1-(methylamino)-9,10-dioxoanthracene-2-carboxylic acid
PubChem CID3126042
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name1-(methylamino)-9,10-dioxoanthracene-2-carboxylic acid
SMILESCNc1c(C(=O)O)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H11NO4/c1-17-13-11(16(20)21)7-6-10-12(13)15(19)9-5-3-2-4-8(9)14(10)18/h2-7,17H,1H3,(H,20,21)
InChIKeyFNTSHBHJZQRXCT-UHFFFAOYSA-N
XLogP2.20
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.20
H-Bond Donors ≤ 52
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'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-9,10-dioxoanthracene-2-carboxylic acid?
The IUPAC name of 1-(methylamino)-9,10-dioxoanthracene-2-carboxylic acid (CID 3126042) is 1-(methylamino)-9,10-dioxoanthracene-2-carboxylic acid.
What is the SMILES notation for 1-(methylamino)-9,10-dioxoanthracene-2-carboxylic acid?
The canonical SMILES for 1-(methylamino)-9,10-dioxoanthracene-2-carboxylic acid is CNc1c(C(=O)O)ccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-(methylamino)-9,10-dioxoanthracene-2-carboxylic acid?
The InChIKey is FNTSHBHJZQRXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c1-17-13-11(16(20)21)7-6-10-12(13)15(19)9-5-3-2-4-8(9)14(10)18/h2-7,17H,1H3,(H,20,21).
What are the key properties of 1-(methylamino)-9,10-dioxoanthracene-2-carboxylic acid?
1-(methylamino)-9,10-dioxoanthracene-2-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-9,10-dioxoanthracene-2-carboxylic acid is sourced from PubChem (CID 3126042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).