4-[3-[1-(4-nitrophenyl)pyrrol-2-yl]propyl]morpholine

C17H21N3O3 — CID 170871113

IUPAC4-[3-[1-(4-nitrophenyl)pyrrol-2-yl]propyl]morpholine
SMILESO=[N+]([O-])c1ccc(-n2cccc2CCCN2CCOCC2)cc1
InChIInChI=1S/C17H21N3O3/c21-20(22)17-7-5-16(6-8-17)19-10-2-4-15(19)3-1-9-18-11-13-23-14-12-18/h2,4-8,10H,1,3,9,11-14H2
InChIKeyPYGMUVKYPZHPFP-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.65
Rot. Bonds6

About 4-[3-[1-(4-nitrophenyl)pyrrol-2-yl]propyl]morpholine

4-[3-[1-(4-nitrophenyl)pyrrol-2-yl]propyl]morpholine (PubChem CID 170871113) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-[3-[1-(4-nitrophenyl)pyrrol-2-yl]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[1-(4-nitrophenyl)pyrrol-2-yl]propyl]morpholine
PubChem CID170871113
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name4-[3-[1-(4-nitrophenyl)pyrrol-2-yl]propyl]morpholine
SMILESO=[N+]([O-])c1ccc(-n2cccc2CCCN2CCOCC2)cc1
InChIInChI=1S/C17H21N3O3/c21-20(22)17-7-5-16(6-8-17)19-10-2-4-15(19)3-1-9-18-11-13-23-14-12-18/h2,4-8,10H,1,3,9,11-14H2
InChIKeyPYGMUVKYPZHPFP-UHFFFAOYSA-N
XLogP2.65
TPSA60.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.65
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

(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-[[1-(4-nitrophenyl)pyrrol-2-yl]methyl]diazene
CID 91501256
N,N-dimethyl-2-(3-morpholin-4-ylpropyl)-4-nitroaniline
CID 170869990
1-methyl-4-[3-[1-(2-nitrophenyl)pyrrol-2-yl]propyl]piperazine
CID 170864221
3-morpholin-4-yl-N-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4710332
2-[1-(4-chlorophenyl)pyrrol-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 53147920
4-[3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]propyl]morpholine
CID 170871274
4-[3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]propyl]morpholine
CID 170869301
(4-nitrophenyl) N-(3-morpholin-4-ylpropyl)carbamate
CID 155782764
ethane;methanol;4-(4-nitrophenyl)morpholine
CID 177318557
3-chloro-1-(3-morpholin-4-ylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110580687
1-[4-(2-morpholin-4-ylethyl)phenyl]-3-(propan-2-ylamino)pyridin-2-one
CID 137457246
3-morpholin-4-yl-1-(3-morpholin-4-ylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541886

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(4-nitrophenyl)pyrrol-2-yl]propyl]morpholine?
The IUPAC name of 4-[3-[1-(4-nitrophenyl)pyrrol-2-yl]propyl]morpholine (CID 170871113) is 4-[3-[1-(4-nitrophenyl)pyrrol-2-yl]propyl]morpholine.
What is the SMILES notation for 4-[3-[1-(4-nitrophenyl)pyrrol-2-yl]propyl]morpholine?
The canonical SMILES for 4-[3-[1-(4-nitrophenyl)pyrrol-2-yl]propyl]morpholine is O=[N+]([O-])c1ccc(-n2cccc2CCCN2CCOCC2)cc1.
What is the InChIKey of 4-[3-[1-(4-nitrophenyl)pyrrol-2-yl]propyl]morpholine?
The InChIKey is PYGMUVKYPZHPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c21-20(22)17-7-5-16(6-8-17)19-10-2-4-15(19)3-1-9-18-11-13-23-14-12-18/h2,4-8,10H,1,3,9,11-14H2.
What are the key properties of 4-[3-[1-(4-nitrophenyl)pyrrol-2-yl]propyl]morpholine?
4-[3-[1-(4-nitrophenyl)pyrrol-2-yl]propyl]morpholine has a molecular weight of 315.37 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(4-nitrophenyl)pyrrol-2-yl]propyl]morpholine is sourced from PubChem (CID 170871113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).