2,5-bis(4-nitrophenyl)pyrrolidine-3,3,4,4-tetracarbonitrile

C20H11N7O4 — CID 15317678

IUPAC2,5-bis(4-nitrophenyl)pyrrolidine-3,3,4,4-tetracarbonitrile
SMILESN#CC1(C#N)C(c2ccc([N+](=O)[O-])cc2)NC(c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N
InChIInChI=1S/C20H11N7O4/c21-9-19(10-22)17(13-1-5-15(6-2-13)26(28)29)25-18(20(19,11-23)12-24)14-3-7-16(8-4-14)27(30)31/h1-8,17-18,25H
InChIKeyQNAKPMZAIRRTQW-UHFFFAOYSA-N
MW413.35 g/mol
LogP2.96
Rot. Bonds4

About 2,5-bis(4-nitrophenyl)pyrrolidine-3,3,4,4-tetracarbonitrile

2,5-bis(4-nitrophenyl)pyrrolidine-3,3,4,4-tetracarbonitrile (PubChem CID 15317678) has the molecular formula C20H11N7O4 and a molecular weight of 413.35 g/mol. Its IUPAC name is 2,5-bis(4-nitrophenyl)pyrrolidine-3,3,4,4-tetracarbonitrile.

Molecular Properties

Compound Name2,5-bis(4-nitrophenyl)pyrrolidine-3,3,4,4-tetracarbonitrile
PubChem CID15317678
Molecular FormulaC20H11N7O4
Molecular Weight413.35 g/mol
Exact Mass413.09
IUPAC Name2,5-bis(4-nitrophenyl)pyrrolidine-3,3,4,4-tetracarbonitrile
SMILESN#CC1(C#N)C(c2ccc([N+](=O)[O-])cc2)NC(c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N
InChIInChI=1S/C20H11N7O4/c21-9-19(10-22)17(13-1-5-15(6-2-13)26(28)29)25-18(20(19,11-23)12-24)14-3-7-16(8-4-14)27(30)31/h1-8,17-18,25H
InChIKeyQNAKPMZAIRRTQW-UHFFFAOYSA-N
XLogP2.96
TPSA193.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1,2,2-tricyano-3-(4-nitrophenyl)cyclopropane-1-carboxylate
CID 5255000
methyl 3,3-dicyano-6-methyl-2,4-bis(4-nitrophenyl)-2,4-dihydro-1H-pyridine-5-carboxylate
CID 135398435
6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 11173356
4-(4-nitrophenyl)piperidine-2,6-dione
CID 53426303
2-hydroxy-6-(4-nitrophenyl)cyclohexane-1,1-dicarbonitrile
CID 171475671
2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 2863459
(4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 749192
sodium;acetonitrile;1,4-dinitrobenzene;hydride
CID 175263716
4-(4-nitrophenyl)pyrrolidine-2,3,5-trione
CID 117060490
1-cyclopenta-2,4-dien-1-yl-4-nitrobenzene
CID 627934
1,2,2-trimethyl-3-(4-nitrophenyl)aziridine
CID 162398179
9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone
CID 44623462

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4-nitrophenyl)pyrrolidine-3,3,4,4-tetracarbonitrile?
The IUPAC name of 2,5-bis(4-nitrophenyl)pyrrolidine-3,3,4,4-tetracarbonitrile (CID 15317678) is 2,5-bis(4-nitrophenyl)pyrrolidine-3,3,4,4-tetracarbonitrile.
What is the SMILES notation for 2,5-bis(4-nitrophenyl)pyrrolidine-3,3,4,4-tetracarbonitrile?
The canonical SMILES for 2,5-bis(4-nitrophenyl)pyrrolidine-3,3,4,4-tetracarbonitrile is N#CC1(C#N)C(c2ccc([N+](=O)[O-])cc2)NC(c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N.
What is the InChIKey of 2,5-bis(4-nitrophenyl)pyrrolidine-3,3,4,4-tetracarbonitrile?
The InChIKey is QNAKPMZAIRRTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11N7O4/c21-9-19(10-22)17(13-1-5-15(6-2-13)26(28)29)25-18(20(19,11-23)12-24)14-3-7-16(8-4-14)27(30)31/h1-8,17-18,25H.
What are the key properties of 2,5-bis(4-nitrophenyl)pyrrolidine-3,3,4,4-tetracarbonitrile?
2,5-bis(4-nitrophenyl)pyrrolidine-3,3,4,4-tetracarbonitrile has a molecular weight of 413.35 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-nitrophenyl)pyrrolidine-3,3,4,4-tetracarbonitrile is sourced from PubChem (CID 15317678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).