1-[(E)-2-(2,6-dinitrophenyl)ethenyl]pyrrolidine

C12H13N3O4 — CID 58607318

IUPAC1-[(E)-2-(2,6-dinitrophenyl)ethenyl]pyrrolidine
SMILESO=[N+]([O-])c1cccc([N+](=O)[O-])c1/C=C/N1CCCC1
InChIInChI=1S/C12H13N3O4/c16-14(17)11-4-3-5-12(15(18)19)10(11)6-9-13-7-1-2-8-13/h3-6,9H,1-2,7-8H2/b9-6+
InChIKeyBBHWAXRMGQZKHA-RMKNXTFCSA-N
MW263.25 g/mol
LogP2.57
Rot. Bonds4

About 1-[(E)-2-(2,6-dinitrophenyl)ethenyl]pyrrolidine

1-[(E)-2-(2,6-dinitrophenyl)ethenyl]pyrrolidine (PubChem CID 58607318) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 1-[(E)-2-(2,6-dinitrophenyl)ethenyl]pyrrolidine.

Molecular Properties

Compound Name1-[(E)-2-(2,6-dinitrophenyl)ethenyl]pyrrolidine
PubChem CID58607318
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name1-[(E)-2-(2,6-dinitrophenyl)ethenyl]pyrrolidine
SMILESO=[N+]([O-])c1cccc([N+](=O)[O-])c1/C=C/N1CCCC1
InChIInChI=1S/C12H13N3O4/c16-14(17)11-4-3-5-12(15(18)19)10(11)6-9-13-7-1-2-8-13/h3-6,9H,1-2,7-8H2/b9-6+
InChIKeyBBHWAXRMGQZKHA-RMKNXTFCSA-N
XLogP2.57
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 52.57
H-Bond Donors ≤ 50
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'}

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Related Compounds

1-[(E)-2-(2-methoxy-3-methyl-6-nitrophenyl)ethenyl]pyrrolidine
CID 168946857
1-[2-[2-nitro-6-(oxan-2-yloxy)phenyl]ethenyl]pyrrolidine
CID 175361759
ethane;1-(2-nitrophenyl)piperidine
CID 177332919
1-[2-(5-nitrofuran-2-yl)ethenyl]piperidine
CID 71404922
1-nitro-2,3-bis(2-phenylethenyl)benzene
CID 155903015
1,4-bis[(E)-2-(5-nitrothiophen-2-yl)ethenyl]piperazine
CID 11338346
1-(2-chloro-6-nitrophenyl)sulfonylazepane
CID 47952505
(2,6-dinitrophenyl)methylidenehydrazine
CID 168530907
1-(5-nitronaphthalen-1-yl)pyrrolidine
CID 168514332
1-[2-[4-(4-fluorophenoxy)-2-nitrophenyl]ethenyl]pyrrolidine
CID 54524825
azanide;1,2-dinitrobenzene;platinum
CID 158959684
3-(2-chloro-6-nitrophenyl)prop-2-enoic acid
CID 53401627

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(2,6-dinitrophenyl)ethenyl]pyrrolidine?
The IUPAC name of 1-[(E)-2-(2,6-dinitrophenyl)ethenyl]pyrrolidine (CID 58607318) is 1-[(E)-2-(2,6-dinitrophenyl)ethenyl]pyrrolidine.
What is the SMILES notation for 1-[(E)-2-(2,6-dinitrophenyl)ethenyl]pyrrolidine?
The canonical SMILES for 1-[(E)-2-(2,6-dinitrophenyl)ethenyl]pyrrolidine is O=[N+]([O-])c1cccc([N+](=O)[O-])c1/C=C/N1CCCC1.
What is the InChIKey of 1-[(E)-2-(2,6-dinitrophenyl)ethenyl]pyrrolidine?
The InChIKey is BBHWAXRMGQZKHA-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H13N3O4/c16-14(17)11-4-3-5-12(15(18)19)10(11)6-9-13-7-1-2-8-13/h3-6,9H,1-2,7-8H2/b9-6+.
What are the key properties of 1-[(E)-2-(2,6-dinitrophenyl)ethenyl]pyrrolidine?
1-[(E)-2-(2,6-dinitrophenyl)ethenyl]pyrrolidine has a molecular weight of 263.25 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(2,6-dinitrophenyl)ethenyl]pyrrolidine is sourced from PubChem (CID 58607318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).