2,6-bis(3-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C22H10N4O8 — CID 635208

IUPAC2,6-bis(3-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESO=c1c2cc3c(=O)n(-c4cccc([N+](=O)[O-])c4)c(=O)c3cc2c(=O)n1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H10N4O8/c27-19-15-9-17-18(22(30)24(21(17)29)12-4-2-6-14(8-12)26(33)34)10-16(15)20(28)23(19)11-3-1-5-13(7-11)25(31)32/h1-10H
InChIKeyHUWPVFBZOYDPCF-UHFFFAOYSA-N
MW458.34 g/mol
LogP1.71
Rot. Bonds4

About 2,6-bis(3-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2,6-bis(3-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 635208) has the molecular formula C22H10N4O8 and a molecular weight of 458.34 g/mol. Its IUPAC name is 2,6-bis(3-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2,6-bis(3-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID635208
Molecular FormulaC22H10N4O8
Molecular Weight458.34 g/mol
Exact Mass458.05
IUPAC Name2,6-bis(3-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESO=c1c2cc3c(=O)n(-c4cccc([N+](=O)[O-])c4)c(=O)c3cc2c(=O)n1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H10N4O8/c27-19-15-9-17-18(22(30)24(21(17)29)12-4-2-6-14(8-12)26(33)34)10-16(15)20(28)23(19)11-3-1-5-13(7-11)25(31)32/h1-10H
InChIKeyHUWPVFBZOYDPCF-UHFFFAOYSA-N
XLogP1.71
TPSA164.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 112599075
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CID 90721926
4-hydroxy-3-(3-nitrophenyl)-1,3-thiazole-2-thione
CID 57100803
1-(3-nitrophenyl)azetidine
CID 58663764
1-(3-nitrophenyl)pyrrolidine
CID 698267
1-(3-nitrophenyl)-3-phenylimidazol-2-one
CID 102084905
2-[(E)-2-(4-fluorophenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
CID 92522255
2-[3-(3-nitrophenyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetic acid
CID 28690488
3-amino-7-nitro-2,4-diphenylisoquinolin-1-one
CID 15696009
3-(aminomethyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one
CID 81488448
1-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)quinazoline-2,4-dione
CID 12812383
4-(3-nitrophenyl)thiomorpholine-3,5-dione
CID 3501787

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2,6-bis(3-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 635208) is 2,6-bis(3-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2,6-bis(3-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2,6-bis(3-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is O=c1c2cc3c(=O)n(-c4cccc([N+](=O)[O-])c4)c(=O)c3cc2c(=O)n1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2,6-bis(3-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is HUWPVFBZOYDPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10N4O8/c27-19-15-9-17-18(22(30)24(21(17)29)12-4-2-6-14(8-12)26(33)34)10-16(15)20(28)23(19)11-3-1-5-13(7-11)25(31)32/h1-10H.
What are the key properties of 2,6-bis(3-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2,6-bis(3-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 458.34 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 635208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).