4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide

C15H9NO5 — CID 54404292

IUPAC4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide
SMILESNC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C15H9NO5/c16-15(21)6-4-8-12(10(18)5-6)14(20)11-7(13(8)19)2-1-3-9(11)17/h1-5,17-18H,(H2,16,21)
InChIKeyMKRBHPOMIKRWSA-UHFFFAOYSA-N
MW283.24 g/mol
LogP0.97
Rot. Bonds1

About 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide

4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide (PubChem CID 54404292) has the molecular formula C15H9NO5 and a molecular weight of 283.24 g/mol. Its IUPAC name is 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide.

Molecular Properties

Compound Name4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide
PubChem CID54404292
Molecular FormulaC15H9NO5
Molecular Weight283.24 g/mol
Exact Mass283.05
IUPAC Name4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide
SMILESNC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C15H9NO5/c16-15(21)6-4-8-12(10(18)5-6)14(20)11-7(13(8)19)2-1-3-9(11)17/h1-5,17-18H,(H2,16,21)
InChIKeyMKRBHPOMIKRWSA-UHFFFAOYSA-N
XLogP0.97
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 159899695
magnesium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 42646237
potassium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
CID 42646236
(2S)-2-amino-3-methylbutanoic acid;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 89497215
2-(2-hydroxyethoxy)ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
CID 70686583
4,5-dihydroxy-9-methylidene-10-oxoanthracene-2-carboxylic acid
CID 89319267
1,3,5-trihydroxyanthracene-9,10-dione
CID 11265324
CID 158452185
CID 158452185
4,5-dihydroxy-N-[(4-methoxyphenyl)methyl]-9,10-dioxoanthracene-2-carboxamide
CID 168785712
methyl 4-hydroxy-9,10-dioxoanthracene-2-carboxylate
CID 10902055
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
CID 101041528
N-[6-[(4,5-dihydroxy-9,10-dioxoanthracene-2-carbonyl)amino]hexyl]-6-hydrazinylpyridine-3-carboxamide
CID 132961626

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide?
The IUPAC name of 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide (CID 54404292) is 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide.
What is the SMILES notation for 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide?
The canonical SMILES for 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide is NC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.
What is the InChIKey of 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide?
The InChIKey is MKRBHPOMIKRWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO5/c16-15(21)6-4-8-12(10(18)5-6)14(20)11-7(13(8)19)2-1-3-9(11)17/h1-5,17-18H,(H2,16,21).
What are the key properties of 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide?
4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide has a molecular weight of 283.24 g/mol, XLogP of 0.97, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide is sourced from PubChem (CID 54404292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).