3-[2-(4-acetamidophenyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]benzoic acid

C27H17N3O7 — CID 126008640

IUPAC3-[2-(4-acetamidophenyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]benzoic acid
SMILESCC(=O)Nc1ccc(N2C(=O)c3cccc4c(-c5cccc(C(=O)O)c5)c([N+](=O)[O-])cc(c34)C2=O)cc1
InChIInChI=1S/C27H17N3O7/c1-14(31)28-17-8-10-18(11-9-17)29-25(32)20-7-3-6-19-23(15-4-2-5-16(12-15)27(34)35)22(30(36)37)13-21(24(19)20)26(29)33/h2-13H,1H3,(H,28,31)(H,34,35)
InChIKeySBSKDGLVZBPQGR-UHFFFAOYSA-N
MW495.45 g/mol
LogP4.87
Rot. Bonds5

About 3-[2-(4-acetamidophenyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]benzoic acid

3-[2-(4-acetamidophenyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]benzoic acid (PubChem CID 126008640) has the molecular formula C27H17N3O7 and a molecular weight of 495.45 g/mol. Its IUPAC name is 3-[2-(4-acetamidophenyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(4-acetamidophenyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]benzoic acid
PubChem CID126008640
Molecular FormulaC27H17N3O7
Molecular Weight495.45 g/mol
Exact Mass495.11
IUPAC Name3-[2-(4-acetamidophenyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]benzoic acid
SMILESCC(=O)Nc1ccc(N2C(=O)c3cccc4c(-c5cccc(C(=O)O)c5)c([N+](=O)[O-])cc(c34)C2=O)cc1
InChIInChI=1S/C27H17N3O7/c1-14(31)28-17-8-10-18(11-9-17)29-25(32)20-7-3-6-19-23(15-4-2-5-16(12-15)27(34)35)22(30(36)37)13-21(24(19)20)26(29)33/h2-13H,1H3,(H,28,31)(H,34,35)
InChIKeySBSKDGLVZBPQGR-UHFFFAOYSA-N
XLogP4.87
TPSA146.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[4-[6-(2-chloroanilino)-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]acetamide
CID 126003706
4-[2-(2-methylphenyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]benzoic acid
CID 126002623
2-(4-acetylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 1078660
3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-nitrophenyl)benzamide
CID 132829061
4-(2-butyl-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl)benzoic acid
CID 126001885
N-[4-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]acetamide
CID 1108555
2-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzoic acid
CID 3304388
N-(2-methylpropyl)-4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide
CID 17171664
2-(4-aminophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 2396436
2-(3,4-dichlorophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 86279524
2-(4-carboxyphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
CID 1102906
N-(3-hydroxyphenyl)-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide
CID 1357507

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-acetamidophenyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]benzoic acid?
The IUPAC name of 3-[2-(4-acetamidophenyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]benzoic acid (CID 126008640) is 3-[2-(4-acetamidophenyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]benzoic acid.
What is the SMILES notation for 3-[2-(4-acetamidophenyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]benzoic acid?
The canonical SMILES for 3-[2-(4-acetamidophenyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]benzoic acid is CC(=O)Nc1ccc(N2C(=O)c3cccc4c(-c5cccc(C(=O)O)c5)c([N+](=O)[O-])cc(c34)C2=O)cc1.
What is the InChIKey of 3-[2-(4-acetamidophenyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]benzoic acid?
The InChIKey is SBSKDGLVZBPQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N3O7/c1-14(31)28-17-8-10-18(11-9-17)29-25(32)20-7-3-6-19-23(15-4-2-5-16(12-15)27(34)35)22(30(36)37)13-21(24(19)20)26(29)33/h2-13H,1H3,(H,28,31)(H,34,35).
What are the key properties of 3-[2-(4-acetamidophenyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]benzoic acid?
3-[2-(4-acetamidophenyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]benzoic acid has a molecular weight of 495.45 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-acetamidophenyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]benzoic acid is sourced from PubChem (CID 126008640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).