1-imino-3,4-dioxoanthracene-2-carboxylic acid

C15H9NO4 — CID 57271706

IUPAC1-imino-3,4-dioxoanthracene-2-carboxylic acid
SMILES[H]/N=C1\c2cc3ccccc3cc2C(=O)C(=O)C1C(=O)O
InChIInChI=1S/C15H9NO4/c16-12-9-5-7-3-1-2-4-8(7)6-10(9)13(17)14(18)11(12)15(19)20/h1-6,11,16H,(H,19,20)/b16-12+
InChIKeyFILRVRAZVJAZGP-FOWTUZBSSA-N
MW267.24 g/mol
LogP1.67
Rot. Bonds1

About 1-imino-3,4-dioxoanthracene-2-carboxylic acid

1-imino-3,4-dioxoanthracene-2-carboxylic acid (PubChem CID 57271706) has the molecular formula C15H9NO4 and a molecular weight of 267.24 g/mol. Its IUPAC name is 1-imino-3,4-dioxoanthracene-2-carboxylic acid.

Molecular Properties

Compound Name1-imino-3,4-dioxoanthracene-2-carboxylic acid
PubChem CID57271706
Molecular FormulaC15H9NO4
Molecular Weight267.24 g/mol
Exact Mass267.05
IUPAC Name1-imino-3,4-dioxoanthracene-2-carboxylic acid
SMILES[H]/N=C1\c2cc3ccccc3cc2C(=O)C(=O)C1C(=O)O
InChIInChI=1S/C15H9NO4/c16-12-9-5-7-3-1-2-4-8(7)6-10(9)13(17)14(18)11(12)15(19)20/h1-6,11,16H,(H,19,20)/b16-12+
InChIKeyFILRVRAZVJAZGP-FOWTUZBSSA-N
XLogP1.67
TPSA95.29 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 ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-Imino-1,4-dioxonaphthalene-2-carboxylic acid
CID 54132852
Di-oxo-2-anthracenecarboxylic acid
CID 68987227
Anthraquinone-2,3-dicarboxylic imide
CID 129824032
3,4-Dioxoanthracene-2-carboxylic acid
CID 23018965
2-oxo-2-(1-oxo-3,4-dihydro-2H-phenanthren-2-yl)acetic acid
CID 51062995
1,2-Dioxophenanthrene-3-carboxylic acid
CID 70300475
3-(3-Carboxybenzenecarboximidoyl)naphthalene-2-carboxylic acid
CID 88156782
3-(4-Formylnaphthalen-1-yl)-3-iminopropanoic acid
CID 88158343
2-(1-Hydroxypropan-2-yl)-3-imino-8-methylphenanthrene-1,4-dione
CID 91138863
2-(1-Hydroxypropan-2-yl)-1-imino-8-methylphenanthrene-3,4-dione
CID 91390035
3-Hydroxy-1-iminoanthracen-2-one
CID 136047548
3-Hydroxy-1-imino-4-oxoanthracene-2-carboxylic acid
CID 136442276

Frequently Asked Questions

What is the IUPAC name of 1-imino-3,4-dioxoanthracene-2-carboxylic acid?
The IUPAC name of 1-imino-3,4-dioxoanthracene-2-carboxylic acid (CID 57271706) is 1-imino-3,4-dioxoanthracene-2-carboxylic acid.
What is the SMILES notation for 1-imino-3,4-dioxoanthracene-2-carboxylic acid?
The canonical SMILES for 1-imino-3,4-dioxoanthracene-2-carboxylic acid is [H]/N=C1\c2cc3ccccc3cc2C(=O)C(=O)C1C(=O)O.
What is the InChIKey of 1-imino-3,4-dioxoanthracene-2-carboxylic acid?
The InChIKey is FILRVRAZVJAZGP-FOWTUZBSSA-N. The full InChI is InChI=1S/C15H9NO4/c16-12-9-5-7-3-1-2-4-8(7)6-10(9)13(17)14(18)11(12)15(19)20/h1-6,11,16H,(H,19,20)/b16-12+.
What are the key properties of 1-imino-3,4-dioxoanthracene-2-carboxylic acid?
1-imino-3,4-dioxoanthracene-2-carboxylic acid has a molecular weight of 267.24 g/mol, XLogP of 1.67, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imino-3,4-dioxoanthracene-2-carboxylic acid is sourced from PubChem (CID 57271706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).