4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione

C20H14N4O8 — CID 3100255

IUPAC4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1CCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C20H14N4O8/c25-17-11-5-3-7-13(23(29)30)15(11)19(27)21(17)9-1-2-10-22-18(26)12-6-4-8-14(24(31)32)16(12)20(22)28/h3-8H,1-2,9-10H2
InChIKeyXZBLGTCQFLHWJJ-UHFFFAOYSA-N
MW438.35 g/mol
LogP2.18
Rot. Bonds7

About 4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione

4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione (PubChem CID 3100255) has the molecular formula C20H14N4O8 and a molecular weight of 438.35 g/mol. Its IUPAC name is 4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
PubChem CID3100255
Molecular FormulaC20H14N4O8
Molecular Weight438.35 g/mol
Exact Mass438.08
IUPAC Name4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1CCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C20H14N4O8/c25-17-11-5-3-7-13(23(29)30)15(11)19(27)21(17)9-1-2-10-22-18(26)12-6-4-8-14(24(31)32)16(12)20(22)28/h3-8H,1-2,9-10H2
InChIKeyXZBLGTCQFLHWJJ-UHFFFAOYSA-N
XLogP2.18
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione with MolForge

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Related Compounds

4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472
N-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3661576
4-nitro-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione
CID 25408450
N-cyclohexyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 4108672
3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 718182
(1,3-dioxoisoindol-2-yl)methyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3882456
N-(2-methoxyethyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19174378
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343
N-(3-fluorophenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19170181
2-[2-(4-fluorophenoxy)ethyl]-4-nitroisoindole-1,3-dione
CID 7233405
N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704808
2-[2-(4-fluorophenyl)sulfanylethyl]-4-nitroisoindole-1,3-dione
CID 112775407

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione?
The IUPAC name of 4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione (CID 3100255) is 4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione.
What is the SMILES notation for 4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione?
The canonical SMILES for 4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione is O=C1c2cccc([N+](=O)[O-])c2C(=O)N1CCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of 4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione?
The InChIKey is XZBLGTCQFLHWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O8/c25-17-11-5-3-7-13(23(29)30)15(11)19(27)21(17)9-1-2-10-22-18(26)12-6-4-8-14(24(31)32)16(12)20(22)28/h3-8H,1-2,9-10H2.
What are the key properties of 4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione?
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione has a molecular weight of 438.35 g/mol, XLogP of 2.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione is sourced from PubChem (CID 3100255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).