3-nitro-4-pyrrolidin-3-yloxybenzonitrile

C11H11N3O3 — CID 62327417

IUPAC3-nitro-4-pyrrolidin-3-yloxybenzonitrile
SMILESN#Cc1ccc(OC2CCNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11N3O3/c12-6-8-1-2-11(10(5-8)14(15)16)17-9-3-4-13-7-9/h1-2,5,9,13H,3-4,7H2
InChIKeyQCCPPSZDUHQOLN-UHFFFAOYSA-N
MW233.23 g/mol
LogP1.21
Rot. Bonds3

About 3-nitro-4-pyrrolidin-3-yloxybenzonitrile

3-nitro-4-pyrrolidin-3-yloxybenzonitrile (PubChem CID 62327417) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 3-nitro-4-pyrrolidin-3-yloxybenzonitrile.

Molecular Properties

Compound Name3-nitro-4-pyrrolidin-3-yloxybenzonitrile
PubChem CID62327417
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name3-nitro-4-pyrrolidin-3-yloxybenzonitrile
SMILESN#Cc1ccc(OC2CCNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11N3O3/c12-6-8-1-2-11(10(5-8)14(15)16)17-9-3-4-13-7-9/h1-2,5,9,13H,3-4,7H2
InChIKeyQCCPPSZDUHQOLN-UHFFFAOYSA-N
XLogP1.21
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 51.21
H-Bond Donors ≤ 51
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

4-(4-aminocyclohexyl)oxy-3-nitrobenzonitrile
CID 62808322
(3S)-3-(4-methoxy-2-nitrophenoxy)pyrrolidine
CID 115460380
3-iodo-5-nitro-4-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
CID 94401559
4-(2,4-dinitrophenoxy)piperidine
CID 62342248
4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-nitrobenzonitrile
CID 102735480
3-(2-fluoro-4-nitrophenoxy)pyrrolidine
CID 62328282
4-cyclohex-2-en-1-yloxy-3-nitrobenzonitrile
CID 113233610
3-(4-chloro-5-fluoro-2-nitrophenoxy)pyrrolidine
CID 66079206
4-(2-cyclopropyl-2-oxoethoxy)-3-nitrobenzonitrile
CID 63904982
4-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354
3-(4-methyl-3-nitrophenoxy)pyrrolidine
CID 62911830
3-(2,4-dinitrophenoxy)-4-methylpiperidine
CID 102954668

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-pyrrolidin-3-yloxybenzonitrile?
The IUPAC name of 3-nitro-4-pyrrolidin-3-yloxybenzonitrile (CID 62327417) is 3-nitro-4-pyrrolidin-3-yloxybenzonitrile.
What is the SMILES notation for 3-nitro-4-pyrrolidin-3-yloxybenzonitrile?
The canonical SMILES for 3-nitro-4-pyrrolidin-3-yloxybenzonitrile is N#Cc1ccc(OC2CCNC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-pyrrolidin-3-yloxybenzonitrile?
The InChIKey is QCCPPSZDUHQOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c12-6-8-1-2-11(10(5-8)14(15)16)17-9-3-4-13-7-9/h1-2,5,9,13H,3-4,7H2.
What are the key properties of 3-nitro-4-pyrrolidin-3-yloxybenzonitrile?
3-nitro-4-pyrrolidin-3-yloxybenzonitrile has a molecular weight of 233.23 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-pyrrolidin-3-yloxybenzonitrile is sourced from PubChem (CID 62327417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).