N-(2-methylpropyl)-4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide

C23H19N3O5 — CID 17171664

IUPACN-(2-methylpropyl)-4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide
SMILESCC(C)CNC(=O)c1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1
InChIInChI=1S/C23H19N3O5/c1-13(2)12-24-21(27)14-6-8-15(9-7-14)25-22(28)17-5-3-4-16-19(26(30)31)11-10-18(20(16)17)23(25)29/h3-11,13H,12H2,1-2H3,(H,24,27)
InChIKeyKEHOZIMLMPRKDD-UHFFFAOYSA-N
MW417.42 g/mol
LogP3.93
Rot. Bonds5

About N-(2-methylpropyl)-4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide

N-(2-methylpropyl)-4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide (PubChem CID 17171664) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is N-(2-methylpropyl)-4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide
PubChem CID17171664
Molecular FormulaC23H19N3O5
Molecular Weight417.42 g/mol
Exact Mass417.13
IUPAC NameN-(2-methylpropyl)-4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide
SMILESCC(C)CNC(=O)c1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1
InChIInChI=1S/C23H19N3O5/c1-13(2)12-24-21(27)14-6-8-15(9-7-14)25-22(28)17-5-3-4-16-19(26(30)31)11-10-18(20(16)17)23(25)29/h3-11,13H,12H2,1-2H3,(H,24,27)
InChIKeyKEHOZIMLMPRKDD-UHFFFAOYSA-N
XLogP3.93
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(4-acetylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 1078660
4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 17362708
2-(4-aminophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 2396436
2-hydroxy-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 819865
2-(3,4-dichlorophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 86279524
2-(4-hydroxyphenyl)-N-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 17359183
3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-nitrophenyl)benzamide
CID 132829061
2-[(2R)-butan-2-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 94831595
3-(1,3-dioxoisoindol-2-yl)-N-(2-methylpropyl)benzamide
CID 4168644
2-(2-hydroxyphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 898212
2-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzoic acid
CID 3304388
4-[(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoic acid
CID 2924867

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide?
The IUPAC name of N-(2-methylpropyl)-4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide (CID 17171664) is N-(2-methylpropyl)-4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide.
What is the SMILES notation for N-(2-methylpropyl)-4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide?
The canonical SMILES for N-(2-methylpropyl)-4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide is CC(C)CNC(=O)c1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1.
What is the InChIKey of N-(2-methylpropyl)-4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide?
The InChIKey is KEHOZIMLMPRKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5/c1-13(2)12-24-21(27)14-6-8-15(9-7-14)25-22(28)17-5-3-4-16-19(26(30)31)11-10-18(20(16)17)23(25)29/h3-11,13H,12H2,1-2H3,(H,24,27).
What are the key properties of N-(2-methylpropyl)-4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide?
N-(2-methylpropyl)-4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide has a molecular weight of 417.42 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide is sourced from PubChem (CID 17171664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).