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

C24H19N3O6 — CID 17362708

IUPAC4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1
InChIInChI=1S/C24H19N3O6/c28-22(25-13-16-3-2-12-33-16)14-6-8-15(9-7-14)26-23(29)18-5-1-4-17-20(27(31)32)11-10-19(21(17)18)24(26)30/h1,4-11,16H,2-3,12-13H2,(H,25,28)
InChIKeyAYUCRBWLEQHARS-UHFFFAOYSA-N
MW445.43 g/mol
LogP3.46
Rot. Bonds5

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

4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 17362708) has the molecular formula C24H19N3O6 and a molecular weight of 445.43 g/mol. Its IUPAC name is 4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)benzamide
PubChem CID17362708
Molecular FormulaC24H19N3O6
Molecular Weight445.43 g/mol
Exact Mass445.13
IUPAC Name4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1
InChIInChI=1S/C24H19N3O6/c28-22(25-13-16-3-2-12-33-16)14-6-8-15(9-7-14)26-23(29)18-5-1-4-17-20(27(31)32)11-10-19(21(17)18)24(26)30/h1,4-11,16H,2-3,12-13H2,(H,25,28)
InChIKeyAYUCRBWLEQHARS-UHFFFAOYSA-N
XLogP3.46
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
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

2-(4-nitrophenyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362684
1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]isoindole-5-carboxamide
CID 28958348
3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 17362707
2-(4-acetylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 1078660
3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1365831
1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]isoindole-5-carboxamide
CID 41340050
N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrol-1-ylbenzamide
CID 25343764
3-fluoro-4-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 55103551
2-naphthalen-1-yl-1,3-dioxo-N-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 3760785
3-nitro-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylbenzamide
CID 15995929
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 6552529
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 966750

Frequently Asked Questions

What is the IUPAC name of 4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)benzamide (CID 17362708) is 4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)benzamide is O=C(NCC1CCCO1)c1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1.
What is the InChIKey of 4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is AYUCRBWLEQHARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O6/c28-22(25-13-16-3-2-12-33-16)14-6-8-15(9-7-14)26-23(29)18-5-1-4-17-20(27(31)32)11-10-19(21(17)18)24(26)30/h1,4-11,16H,2-3,12-13H2,(H,25,28).
What are the key properties of 4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)benzamide?
4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 445.43 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 17362708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).