1-amino-4-methyl-9,10-dioxoanthracene-2,3-dicarboxylic acid

C17H11NO6 — CID 23132582

IUPAC1-amino-4-methyl-9,10-dioxoanthracene-2,3-dicarboxylic acid
SMILESCc1c(C(=O)O)c(C(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H11NO6/c1-6-9-11(13(18)12(17(23)24)10(6)16(21)22)15(20)8-5-3-2-4-7(8)14(9)19/h2-5H,18H2,1H3,(H,21,22)(H,23,24)
InChIKeyDVGKVEDUHFAIMD-UHFFFAOYSA-N
MW325.28 g/mol
LogP1.75
Rot. Bonds2

About 1-amino-4-methyl-9,10-dioxoanthracene-2,3-dicarboxylic acid

1-amino-4-methyl-9,10-dioxoanthracene-2,3-dicarboxylic acid (PubChem CID 23132582) has the molecular formula C17H11NO6 and a molecular weight of 325.28 g/mol. Its IUPAC name is 1-amino-4-methyl-9,10-dioxoanthracene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name1-amino-4-methyl-9,10-dioxoanthracene-2,3-dicarboxylic acid
PubChem CID23132582
Molecular FormulaC17H11NO6
Molecular Weight325.28 g/mol
Exact Mass325.06
IUPAC Name1-amino-4-methyl-9,10-dioxoanthracene-2,3-dicarboxylic acid
SMILESCc1c(C(=O)O)c(C(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H11NO6/c1-6-9-11(13(18)12(17(23)24)10(6)16(21)22)15(20)8-5-3-2-4-7(8)14(9)19/h2-5H,18H2,1H3,(H,21,22)(H,23,24)
InChIKeyDVGKVEDUHFAIMD-UHFFFAOYSA-N
XLogP1.75
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-amino-6-(4-amino-9,10-dioxoanthracen-1-yl)benzoic acid
CID 154123925
2,3-dimethylazulene-1-carboxylic acid
CID 54352550
5-methyl-6-phenylbenzene-1,2,3,4-tetracarboxylic acid
CID 175443870
2,3-diamino-1,4-dihydroxyanthracene-9,10-dione
CID 15840020
1-amino-3-cyclohexyl-4-nitro-9,10-dioxoanthracene-2-carboxylic acid
CID 53431160
3-amino-9-oxo-1-phenylindeno[2,1-c]pyridine-4-carboxylic acid
CID 11631073
anthracene-9,10-dione;carbamic acid
CID 70556478
2,3-dihydroxy-9,10-dioxoanthracene-1-carboxylic acid
CID 68853397
1-amino-3-chloro-2-methylanthracene-9,10-dione
CID 20540580
9,10-dioxo-2-sulfoanthracene-1-carboxylic acid
CID 154171939
anthracene-9,10-dione;1-methylanthracene-9,10-dione
CID 158636797
1-amino-2,3-dichloro-4-hydroxyanthracene-9,10-dione
CID 7731174

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-methyl-9,10-dioxoanthracene-2,3-dicarboxylic acid?
The IUPAC name of 1-amino-4-methyl-9,10-dioxoanthracene-2,3-dicarboxylic acid (CID 23132582) is 1-amino-4-methyl-9,10-dioxoanthracene-2,3-dicarboxylic acid.
What is the SMILES notation for 1-amino-4-methyl-9,10-dioxoanthracene-2,3-dicarboxylic acid?
The canonical SMILES for 1-amino-4-methyl-9,10-dioxoanthracene-2,3-dicarboxylic acid is Cc1c(C(=O)O)c(C(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-methyl-9,10-dioxoanthracene-2,3-dicarboxylic acid?
The InChIKey is DVGKVEDUHFAIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO6/c1-6-9-11(13(18)12(17(23)24)10(6)16(21)22)15(20)8-5-3-2-4-7(8)14(9)19/h2-5H,18H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 1-amino-4-methyl-9,10-dioxoanthracene-2,3-dicarboxylic acid?
1-amino-4-methyl-9,10-dioxoanthracene-2,3-dicarboxylic acid has a molecular weight of 325.28 g/mol, XLogP of 1.75, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-methyl-9,10-dioxoanthracene-2,3-dicarboxylic acid is sourced from PubChem (CID 23132582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).