1-amino-9,10-dioxoanthracene-2-carboxylic acid

C15H9NO4 — CID 6701

IUPAC1-amino-9,10-dioxoanthracene-2-carboxylic acid
SMILESNc1c(C(=O)O)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H9NO4/c16-12-10(15(19)20)6-5-9-11(12)14(18)8-4-2-1-3-7(8)13(9)17/h1-6H,16H2,(H,19,20)
InChIKeyMMKNBFSDCOALQO-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.74
Rot. Bonds1

About 1-amino-9,10-dioxoanthracene-2-carboxylic acid

1-amino-9,10-dioxoanthracene-2-carboxylic acid (PubChem CID 6701) has the molecular formula C15H9NO4 and a molecular weight of 267.24 g/mol. Its IUPAC name is 1-amino-9,10-dioxoanthracene-2-carboxylic acid.

Molecular Properties

Compound Name1-amino-9,10-dioxoanthracene-2-carboxylic acid
PubChem CID6701
Molecular FormulaC15H9NO4
Molecular Weight267.24 g/mol
Exact Mass267.05
IUPAC Name1-amino-9,10-dioxoanthracene-2-carboxylic acid
SMILESNc1c(C(=O)O)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H9NO4/c16-12-10(15(19)20)6-5-9-11(12)14(18)8-4-2-1-3-7(8)13(9)17/h1-6H,16H2,(H,19,20)
InChIKeyMMKNBFSDCOALQO-UHFFFAOYSA-N
XLogP1.74
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.74
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'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-Amino-2-naphthoic acid
CID 22244
1-Nitroanthraquinone-2-carboxylic acid
CID 31413
2-(2-Aminobenzoyl)benzoic acid
CID 70847
2-Amino-3,4-dimethylbenzoic acid
CID 282450
Red Violet 2RN Acid Anthraquinone
CID 222169
1,4-Diamino-9,10-dioxoanthracene-2-carboxylic acid
CID 3358745
1-(Methylamino)-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
CID 3126042
2-Amino-3,6-dimethylbenzoic acid
CID 275774
1-(Ethylamino)-9,10-dioxo-9,10-dihydro-2-anthracenecarboxylic acid
CID 2847808
1-Amino-4-bromo-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
CID 271593
4-Nitro-9,10-dioxo-9,10-dihydroanthracene-1-carboxylic acid
CID 4542191
2-Nitro-4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid
CID 44475210

Frequently Asked Questions

What is the IUPAC name of 1-amino-9,10-dioxoanthracene-2-carboxylic acid?
The IUPAC name of 1-amino-9,10-dioxoanthracene-2-carboxylic acid (CID 6701) is 1-amino-9,10-dioxoanthracene-2-carboxylic acid.
What is the SMILES notation for 1-amino-9,10-dioxoanthracene-2-carboxylic acid?
The canonical SMILES for 1-amino-9,10-dioxoanthracene-2-carboxylic acid is Nc1c(C(=O)O)ccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-9,10-dioxoanthracene-2-carboxylic acid?
The InChIKey is MMKNBFSDCOALQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO4/c16-12-10(15(19)20)6-5-9-11(12)14(18)8-4-2-1-3-7(8)13(9)17/h1-6H,16H2,(H,19,20).
What are the key properties of 1-amino-9,10-dioxoanthracene-2-carboxylic acid?
1-amino-9,10-dioxoanthracene-2-carboxylic acid has a molecular weight of 267.24 g/mol, XLogP of 1.74, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-9,10-dioxoanthracene-2-carboxylic acid is sourced from PubChem (CID 6701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).