3-ethyl-1,8-dihydroxybenzo[b]phenanthridine-7,12-dione

C19H13NO4 — CID 156580931

IUPAC3-ethyl-1,8-dihydroxybenzo[b]phenanthridine-7,12-dione
SMILESCCc1cc(O)c2c3c(ncc2c1)C(=O)c1c(O)cccc1C3=O
InChIInChI=1S/C19H13NO4/c1-2-9-6-10-8-20-17-16(14(10)13(22)7-9)18(23)11-4-3-5-12(21)15(11)19(17)24/h3-8,21-22H,2H2,1H3
InChIKeyCNEYTJYLXGLYRH-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.98
Rot. Bonds1

About 3-ethyl-1,8-dihydroxybenzo[b]phenanthridine-7,12-dione

3-ethyl-1,8-dihydroxybenzo[b]phenanthridine-7,12-dione (PubChem CID 156580931) has the molecular formula C19H13NO4 and a molecular weight of 319.32 g/mol. Its IUPAC name is 3-ethyl-1,8-dihydroxybenzo[b]phenanthridine-7,12-dione.

Molecular Properties

Compound Name3-ethyl-1,8-dihydroxybenzo[b]phenanthridine-7,12-dione
PubChem CID156580931
Molecular FormulaC19H13NO4
Molecular Weight319.32 g/mol
Exact Mass319.08
IUPAC Name3-ethyl-1,8-dihydroxybenzo[b]phenanthridine-7,12-dione
SMILESCCc1cc(O)c2c3c(ncc2c1)C(=O)c1c(O)cccc1C3=O
InChIInChI=1S/C19H13NO4/c1-2-9-6-10-8-20-17-16(14(10)13(22)7-9)18(23)11-4-3-5-12(21)15(11)19(17)24/h3-8,21-22H,2H2,1H3
InChIKeyCNEYTJYLXGLYRH-UHFFFAOYSA-N
XLogP2.98
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-hydroxy-4-methylbenzo[g]quinoline-5,10-dione
CID 14176769
3-ethyl-8-hydroxy-6-methoxybenzo[a]anthracene-7,12-dione
CID 102245119
8-hydroxy-1,2,3,4-tetrahydrobenzo[b]phenanthridine-7,12-dione
CID 15460359
8-hydroxy-1-[(2S,4R,5R,6R)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3-methylbenzo[b]phenanthridine-7,12-dione
CID 162888325
3-ethyl-1-hydroxy-10H-anthracen-9-one
CID 58923362
1-hydroxy-5-methylanthracene-9,10-dione
CID 10490094
1,3,5-trihydroxyanthracene-9,10-dione
CID 11265324
9-hydroxy-4-methylindeno[1,2-b]pyridin-5-one
CID 135753482
2-ethylbenzo[b]phenalen-7-one
CID 163449460
methyl 3-[2,6-dihydroxy-4-(hydroxymethyl)phenyl]-8-hydroxy-1,4-dioxonaphthalene-2-carboxylate
CID 23786310
2-ethyl-1,8-dihydroxy-3-methylanthracene-9,10-dione
CID 22833213
5-hydroxybenzo[f][1,2]benzothiazole-4,9-dione
CID 122400349

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,8-dihydroxybenzo[b]phenanthridine-7,12-dione?
The IUPAC name of 3-ethyl-1,8-dihydroxybenzo[b]phenanthridine-7,12-dione (CID 156580931) is 3-ethyl-1,8-dihydroxybenzo[b]phenanthridine-7,12-dione.
What is the SMILES notation for 3-ethyl-1,8-dihydroxybenzo[b]phenanthridine-7,12-dione?
The canonical SMILES for 3-ethyl-1,8-dihydroxybenzo[b]phenanthridine-7,12-dione is CCc1cc(O)c2c3c(ncc2c1)C(=O)c1c(O)cccc1C3=O.
What is the InChIKey of 3-ethyl-1,8-dihydroxybenzo[b]phenanthridine-7,12-dione?
The InChIKey is CNEYTJYLXGLYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO4/c1-2-9-6-10-8-20-17-16(14(10)13(22)7-9)18(23)11-4-3-5-12(21)15(11)19(17)24/h3-8,21-22H,2H2,1H3.
What are the key properties of 3-ethyl-1,8-dihydroxybenzo[b]phenanthridine-7,12-dione?
3-ethyl-1,8-dihydroxybenzo[b]phenanthridine-7,12-dione has a molecular weight of 319.32 g/mol, XLogP of 2.98, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,8-dihydroxybenzo[b]phenanthridine-7,12-dione is sourced from PubChem (CID 156580931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).