1-(2-nitro-4-phenoxyphenyl)pyrrolidine

C16H16N2O3 — CID 168515577

IUPAC1-(2-nitro-4-phenoxyphenyl)pyrrolidine
SMILESO=[N+]([O-])c1cc(Oc2ccccc2)ccc1N1CCCC1
InChIInChI=1S/C16H16N2O3/c19-18(20)16-12-14(21-13-6-2-1-3-7-13)8-9-15(16)17-10-4-5-11-17/h1-3,6-9,12H,4-5,10-11H2
InChIKeyXPRDOEHRDVMTSJ-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.99
Rot. Bonds4

About 1-(2-nitro-4-phenoxyphenyl)pyrrolidine

1-(2-nitro-4-phenoxyphenyl)pyrrolidine (PubChem CID 168515577) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 1-(2-nitro-4-phenoxyphenyl)pyrrolidine.

Molecular Properties

Compound Name1-(2-nitro-4-phenoxyphenyl)pyrrolidine
PubChem CID168515577
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name1-(2-nitro-4-phenoxyphenyl)pyrrolidine
SMILESO=[N+]([O-])c1cc(Oc2ccccc2)ccc1N1CCCC1
InChIInChI=1S/C16H16N2O3/c19-18(20)16-12-14(21-13-6-2-1-3-7-13)8-9-15(16)17-10-4-5-11-17/h1-3,6-9,12H,4-5,10-11H2
InChIKeyXPRDOEHRDVMTSJ-UHFFFAOYSA-N
XLogP3.99
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-nitro-4-phenoxyphenol
CID 10775849
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
ethane;1-(2-nitrophenyl)piperidine
CID 177332919
4-(2-nitrophenyl)-N-(4-phenoxyphenyl)piperazine-1-carbothioamide
CID 4846158
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenoxyphenoxy)ethanone
CID 26023012
N-[2-(3-fluorophenoxy)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 52725272
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitro-4-phenoxyphenyl)pyrrolidine?
The IUPAC name of 1-(2-nitro-4-phenoxyphenyl)pyrrolidine (CID 168515577) is 1-(2-nitro-4-phenoxyphenyl)pyrrolidine.
What is the SMILES notation for 1-(2-nitro-4-phenoxyphenyl)pyrrolidine?
The canonical SMILES for 1-(2-nitro-4-phenoxyphenyl)pyrrolidine is O=[N+]([O-])c1cc(Oc2ccccc2)ccc1N1CCCC1.
What is the InChIKey of 1-(2-nitro-4-phenoxyphenyl)pyrrolidine?
The InChIKey is XPRDOEHRDVMTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c19-18(20)16-12-14(21-13-6-2-1-3-7-13)8-9-15(16)17-10-4-5-11-17/h1-3,6-9,12H,4-5,10-11H2.
What are the key properties of 1-(2-nitro-4-phenoxyphenyl)pyrrolidine?
1-(2-nitro-4-phenoxyphenyl)pyrrolidine has a molecular weight of 284.31 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitro-4-phenoxyphenyl)pyrrolidine is sourced from PubChem (CID 168515577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).