N-(6,7-dihydroxy-5,8-dioxonaphthalen-2-yl)acetamide

C12H9NO5 — CID 135839434

IUPACN-(6,7-dihydroxy-5,8-dioxonaphthalen-2-yl)acetamide
SMILESCC(=O)Nc1ccc2c(c1)C(=O)C(O)=C(O)C2=O
InChIInChI=1S/C12H9NO5/c1-5(14)13-6-2-3-7-8(4-6)10(16)12(18)11(17)9(7)15/h2-4,17-18H,1H3,(H,13,14)
InChIKeyLXEDRQURNKKALD-UHFFFAOYSA-N
MW247.21 g/mol
LogP1.35
Rot. Bonds1

About N-(6,7-dihydroxy-5,8-dioxonaphthalen-2-yl)acetamide

N-(6,7-dihydroxy-5,8-dioxonaphthalen-2-yl)acetamide (PubChem CID 135839434) has the molecular formula C12H9NO5 and a molecular weight of 247.21 g/mol. Its IUPAC name is N-(6,7-dihydroxy-5,8-dioxonaphthalen-2-yl)acetamide.

Molecular Properties

Compound NameN-(6,7-dihydroxy-5,8-dioxonaphthalen-2-yl)acetamide
PubChem CID135839434
Molecular FormulaC12H9NO5
Molecular Weight247.21 g/mol
Exact Mass247.05
IUPAC NameN-(6,7-dihydroxy-5,8-dioxonaphthalen-2-yl)acetamide
SMILESCC(=O)Nc1ccc2c(c1)C(=O)C(O)=C(O)C2=O
InChIInChI=1S/C12H9NO5/c1-5(14)13-6-2-3-7-8(4-6)10(16)12(18)11(17)9(7)15/h2-4,17-18H,1H3,(H,13,14)
InChIKeyLXEDRQURNKKALD-UHFFFAOYSA-N
XLogP1.35
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.35
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

N-(9,10-dioxoanthracen-2-yl)acetamide;ethane
CID 143974024
N-(2-hydroxy-1,3-dioxoisoindol-5-yl)acetamide
CID 100916426
N-[2-[5-(5-acetamido-1,3-dioxoinden-2-ylidene)pent-3-enylidene]-1,3-dioxoinden-5-yl]acetamide
CID 91157190
N-(9,10-dioxoanthracen-2-yl)propanamide
CID 2871272
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 4855145
2-(5-acetamido-1,3-dioxoisoindol-2-yl)acetic acid
CID 94831603
1-(9,10-dioxoanthracen-2-yl)-3-phenylurea
CID 14250673
N-[(2Z)-2-[(2E,4E)-5-[3-hydroxy-1-oxo-5-(2-oxopropyl)inden-2-yl]penta-2,4-dienylidene]-1,3-dioxoinden-5-yl]acetamide
CID 123611970
[3-[[9,10-dioxo-6-[3-(trimethylazaniumyl)propanoylamino]anthracen-2-yl]amino]-3-oxopropyl]-trimethylazanium diiodide
CID 10771147
2-(2-methylpropylamino)-N-[7-[[2-(2-methylpropylamino)acetyl]amino]-9,10-dioxoanthracen-2-yl]acetamide
CID 44568765
N-(7-acetamidothianthren-2-yl)acetamide
CID 13215772
N-(9,10-dioxoanthracen-2-yl)-9,10-dioxoanthracene-2-carboxamide
CID 122363971

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydroxy-5,8-dioxonaphthalen-2-yl)acetamide?
The IUPAC name of N-(6,7-dihydroxy-5,8-dioxonaphthalen-2-yl)acetamide (CID 135839434) is N-(6,7-dihydroxy-5,8-dioxonaphthalen-2-yl)acetamide.
What is the SMILES notation for N-(6,7-dihydroxy-5,8-dioxonaphthalen-2-yl)acetamide?
The canonical SMILES for N-(6,7-dihydroxy-5,8-dioxonaphthalen-2-yl)acetamide is CC(=O)Nc1ccc2c(c1)C(=O)C(O)=C(O)C2=O.
What is the InChIKey of N-(6,7-dihydroxy-5,8-dioxonaphthalen-2-yl)acetamide?
The InChIKey is LXEDRQURNKKALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO5/c1-5(14)13-6-2-3-7-8(4-6)10(16)12(18)11(17)9(7)15/h2-4,17-18H,1H3,(H,13,14).
What are the key properties of N-(6,7-dihydroxy-5,8-dioxonaphthalen-2-yl)acetamide?
N-(6,7-dihydroxy-5,8-dioxonaphthalen-2-yl)acetamide has a molecular weight of 247.21 g/mol, XLogP of 1.35, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydroxy-5,8-dioxonaphthalen-2-yl)acetamide is sourced from PubChem (CID 135839434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).