2-[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetamide

C16H15NO5 — CID 12803370

IUPAC2-[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetamide
SMILESC[C@@H]1O[C@@H](CC(N)=O)CC2=C1C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C16H15NO5/c1-7-13-10(5-8(22-7)6-12(17)19)15(20)9-3-2-4-11(18)14(9)16(13)21/h2-4,7-8,18H,5-6H2,1H3,(H2,17,19)/t7-,8+/m0/s1
InChIKeyVENLWOFOMJQPFA-JGVFFNPUSA-N
MW301.30 g/mol
LogP1.12
Rot. Bonds2

About 2-[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetamide

2-[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetamide (PubChem CID 12803370) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is 2-[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetamide.

Molecular Properties

Compound Name2-[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetamide
PubChem CID12803370
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name2-[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetamide
SMILESC[C@@H]1O[C@@H](CC(N)=O)CC2=C1C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C16H15NO5/c1-7-13-10(5-8(22-7)6-12(17)19)15(20)9-3-2-4-11(18)14(9)16(13)21/h2-4,7-8,18H,5-6H2,1H3,(H2,17,19)/t7-,8+/m0/s1
InChIKeyVENLWOFOMJQPFA-JGVFFNPUSA-N
XLogP1.12
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.12
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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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetamide?
The IUPAC name of 2-[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetamide (CID 12803370) is 2-[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetamide.
What is the SMILES notation for 2-[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetamide?
The canonical SMILES for 2-[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetamide is C[C@@H]1O[C@@H](CC(N)=O)CC2=C1C(=O)c1c(O)cccc1C2=O.
What is the InChIKey of 2-[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetamide?
The InChIKey is VENLWOFOMJQPFA-JGVFFNPUSA-N. The full InChI is InChI=1S/C16H15NO5/c1-7-13-10(5-8(22-7)6-12(17)19)15(20)9-3-2-4-11(18)14(9)16(13)21/h2-4,7-8,18H,5-6H2,1H3,(H2,17,19)/t7-,8+/m0/s1.
What are the key properties of 2-[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetamide?
2-[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetamide has a molecular weight of 301.30 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetamide is sourced from PubChem (CID 12803370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).