N-[(2,5-dihydroxy-1,3-dioxobenzo[de]isoquinolin-6-yl)methyl]acetamide

C15H12N2O5 — CID 22623905

IUPACN-[(2,5-dihydroxy-1,3-dioxobenzo[de]isoquinolin-6-yl)methyl]acetamide
SMILESCC(=O)NCc1c(O)cc2c3c(cccc13)C(=O)N(O)C2=O
InChIInChI=1S/C15H12N2O5/c1-7(18)16-6-11-8-3-2-4-9-13(8)10(5-12(11)19)15(21)17(22)14(9)20/h2-5,19,22H,6H2,1H3,(H,16,18)
InChIKeyFLQUDEGRELBWRX-UHFFFAOYSA-N
MW300.27 g/mol
LogP1.17
Rot. Bonds2

About N-[(2,5-dihydroxy-1,3-dioxobenzo[de]isoquinolin-6-yl)methyl]acetamide

N-[(2,5-dihydroxy-1,3-dioxobenzo[de]isoquinolin-6-yl)methyl]acetamide (PubChem CID 22623905) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is N-[(2,5-dihydroxy-1,3-dioxobenzo[de]isoquinolin-6-yl)methyl]acetamide.

Molecular Properties

Compound NameN-[(2,5-dihydroxy-1,3-dioxobenzo[de]isoquinolin-6-yl)methyl]acetamide
PubChem CID22623905
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC NameN-[(2,5-dihydroxy-1,3-dioxobenzo[de]isoquinolin-6-yl)methyl]acetamide
SMILESCC(=O)NCc1c(O)cc2c3c(cccc13)C(=O)N(O)C2=O
InChIInChI=1S/C15H12N2O5/c1-7(18)16-6-11-8-3-2-4-9-13(8)10(5-12(11)19)15(21)17(22)14(9)20/h2-5,19,22H,6H2,1H3,(H,16,18)
InChIKeyFLQUDEGRELBWRX-UHFFFAOYSA-N
XLogP1.17
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dihydroxy-1,3-dioxobenzo[de]isoquinolin-6-yl)methyl]acetamide?
The IUPAC name of N-[(2,5-dihydroxy-1,3-dioxobenzo[de]isoquinolin-6-yl)methyl]acetamide (CID 22623905) is N-[(2,5-dihydroxy-1,3-dioxobenzo[de]isoquinolin-6-yl)methyl]acetamide.
What is the SMILES notation for N-[(2,5-dihydroxy-1,3-dioxobenzo[de]isoquinolin-6-yl)methyl]acetamide?
The canonical SMILES for N-[(2,5-dihydroxy-1,3-dioxobenzo[de]isoquinolin-6-yl)methyl]acetamide is CC(=O)NCc1c(O)cc2c3c(cccc13)C(=O)N(O)C2=O.
What is the InChIKey of N-[(2,5-dihydroxy-1,3-dioxobenzo[de]isoquinolin-6-yl)methyl]acetamide?
The InChIKey is FLQUDEGRELBWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5/c1-7(18)16-6-11-8-3-2-4-9-13(8)10(5-12(11)19)15(21)17(22)14(9)20/h2-5,19,22H,6H2,1H3,(H,16,18).
What are the key properties of N-[(2,5-dihydroxy-1,3-dioxobenzo[de]isoquinolin-6-yl)methyl]acetamide?
N-[(2,5-dihydroxy-1,3-dioxobenzo[de]isoquinolin-6-yl)methyl]acetamide has a molecular weight of 300.27 g/mol, XLogP of 1.17, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dihydroxy-1,3-dioxobenzo[de]isoquinolin-6-yl)methyl]acetamide is sourced from PubChem (CID 22623905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).