1-amino-4-nitro-9,10-dioxoanthracene-2,6-dicarboxylic acid

C16H8N2O8 — CID 142641677

IUPAC1-amino-4-nitro-9,10-dioxoanthracene-2,6-dicarboxylic acid
SMILESNc1c(C(=O)O)cc([N+](=O)[O-])c2c1C(=O)c1ccc(C(=O)O)cc1C2=O
InChIInChI=1S/C16H8N2O8/c17-12-8(16(23)24)4-9(18(25)26)10-11(12)13(19)6-2-1-5(15(21)22)3-7(6)14(10)20/h1-4H,17H2,(H,21,22)(H,23,24)
InChIKeyWXZWJYQFXKDPAY-UHFFFAOYSA-N
MW356.25 g/mol
LogP1.35
Rot. Bonds3

About 1-amino-4-nitro-9,10-dioxoanthracene-2,6-dicarboxylic acid

1-amino-4-nitro-9,10-dioxoanthracene-2,6-dicarboxylic acid (PubChem CID 142641677) has the molecular formula C16H8N2O8 and a molecular weight of 356.25 g/mol. Its IUPAC name is 1-amino-4-nitro-9,10-dioxoanthracene-2,6-dicarboxylic acid.

Molecular Properties

Compound Name1-amino-4-nitro-9,10-dioxoanthracene-2,6-dicarboxylic acid
PubChem CID142641677
Molecular FormulaC16H8N2O8
Molecular Weight356.25 g/mol
Exact Mass356.03
IUPAC Name1-amino-4-nitro-9,10-dioxoanthracene-2,6-dicarboxylic acid
SMILESNc1c(C(=O)O)cc([N+](=O)[O-])c2c1C(=O)c1ccc(C(=O)O)cc1C2=O
InChIInChI=1S/C16H8N2O8/c17-12-8(16(23)24)4-9(18(25)26)10-11(12)13(19)6-2-1-5(15(21)22)3-7(6)14(10)20/h1-4H,17H2,(H,21,22)(H,23,24)
InChIKeyWXZWJYQFXKDPAY-UHFFFAOYSA-N
XLogP1.35
TPSA177.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5,8-difluoro-9,10-dioxoanthracene-2-carboxylic acid
CID 135305382
1-amino-4,6-dinitro-9,10-dioxoanthracene-2-sulfonic acid;hydrochloride
CID 88774409
9,10-dioxoanthracene-1,2,6-tricarboxylic acid
CID 150170730
6-amino-9,10-dioxoanthracene-2-carboxylic acid
CID 154137523
4-(2,4-dinitrophenyl)benzoic acid
CID 57346496
4-(4-chloro-2-fluorophenyl)-3-nitrobenzoic acid
CID 115512561
4-(2,5-difluorophenyl)-3-nitrobenzoic acid
CID 115512450
3-(4-fluorophenyl)-4-nitrobenzoic acid
CID 46313085
lithium;9,10-dioxoanthracene-2-carboxylic acid;hydride
CID 174801705
9,10-dioxoanthracene-2-carboxylic acid;gold
CID 175791261
9,10-dioxo-6-sulfoanthracene-2-carboxylic acid
CID 20530067
2-amino-5-fluoro-3-nitrobenzoic acid;ethane
CID 144759902

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-nitro-9,10-dioxoanthracene-2,6-dicarboxylic acid?
The IUPAC name of 1-amino-4-nitro-9,10-dioxoanthracene-2,6-dicarboxylic acid (CID 142641677) is 1-amino-4-nitro-9,10-dioxoanthracene-2,6-dicarboxylic acid.
What is the SMILES notation for 1-amino-4-nitro-9,10-dioxoanthracene-2,6-dicarboxylic acid?
The canonical SMILES for 1-amino-4-nitro-9,10-dioxoanthracene-2,6-dicarboxylic acid is Nc1c(C(=O)O)cc([N+](=O)[O-])c2c1C(=O)c1ccc(C(=O)O)cc1C2=O.
What is the InChIKey of 1-amino-4-nitro-9,10-dioxoanthracene-2,6-dicarboxylic acid?
The InChIKey is WXZWJYQFXKDPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N2O8/c17-12-8(16(23)24)4-9(18(25)26)10-11(12)13(19)6-2-1-5(15(21)22)3-7(6)14(10)20/h1-4H,17H2,(H,21,22)(H,23,24).
What are the key properties of 1-amino-4-nitro-9,10-dioxoanthracene-2,6-dicarboxylic acid?
1-amino-4-nitro-9,10-dioxoanthracene-2,6-dicarboxylic acid has a molecular weight of 356.25 g/mol, XLogP of 1.35, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-nitro-9,10-dioxoanthracene-2,6-dicarboxylic acid is sourced from PubChem (CID 142641677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).