1-[(4-methoxy-3-nitrophenyl)methyl]-2-thiophen-3-ylpyrrolidine

C16H18N2O3S — CID 71891998

IUPAC1-[(4-methoxy-3-nitrophenyl)methyl]-2-thiophen-3-ylpyrrolidine
SMILESCOc1ccc(CN2CCCC2c2ccsc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O3S/c1-21-16-5-4-12(9-15(16)18(19)20)10-17-7-2-3-14(17)13-6-8-22-11-13/h4-6,8-9,11,14H,2-3,7,10H2,1H3
InChIKeyNNMNQLSECSNTMH-UHFFFAOYSA-N
MW318.40 g/mol
LogP4.00
Rot. Bonds5

About 1-[(4-methoxy-3-nitrophenyl)methyl]-2-thiophen-3-ylpyrrolidine

1-[(4-methoxy-3-nitrophenyl)methyl]-2-thiophen-3-ylpyrrolidine (PubChem CID 71891998) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 1-[(4-methoxy-3-nitrophenyl)methyl]-2-thiophen-3-ylpyrrolidine.

Molecular Properties

Compound Name1-[(4-methoxy-3-nitrophenyl)methyl]-2-thiophen-3-ylpyrrolidine
PubChem CID71891998
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name1-[(4-methoxy-3-nitrophenyl)methyl]-2-thiophen-3-ylpyrrolidine
SMILESCOc1ccc(CN2CCCC2c2ccsc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O3S/c1-21-16-5-4-12(9-15(16)18(19)20)10-17-7-2-3-14(17)13-6-8-22-11-13/h4-6,8-9,11,14H,2-3,7,10H2,1H3
InChIKeyNNMNQLSECSNTMH-UHFFFAOYSA-N
XLogP4.00
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 54.00
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'}

Analyze 1-[(4-methoxy-3-nitrophenyl)methyl]-2-thiophen-3-ylpyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-methoxy-3-nitrophenyl)methyl]-2-(4-methoxyphenyl)pyrrolidine
CID 87013517
3-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 62466930
[1-[(4-methoxy-3-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116637425
1-[(4-methoxy-3-nitrophenyl)methyl]-2-pyridin-4-ylpiperazine
CID 120910353
1-(1-ethylpyrrolidin-2-yl)-N-[(4-methoxy-3-nitrophenyl)methyl]methanamine
CID 43096827
(2S)-1-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpiperazine
CID 82714108
2-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]pyrrolidine
CID 46266484
2-(3-chlorophenyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperazine
CID 120771010
4-(cyclopropylmethyl)-1-methoxy-2-nitrobenzene
CID 11735902
1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906663
(2R)-1-benzyl-2-thiophen-3-ylpiperidine
CID 124500980
2-methoxy-5-[(2-pyridin-4-ylpyrrolidin-1-yl)methyl]aniline
CID 43575611

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3-nitrophenyl)methyl]-2-thiophen-3-ylpyrrolidine?
The IUPAC name of 1-[(4-methoxy-3-nitrophenyl)methyl]-2-thiophen-3-ylpyrrolidine (CID 71891998) is 1-[(4-methoxy-3-nitrophenyl)methyl]-2-thiophen-3-ylpyrrolidine.
What is the SMILES notation for 1-[(4-methoxy-3-nitrophenyl)methyl]-2-thiophen-3-ylpyrrolidine?
The canonical SMILES for 1-[(4-methoxy-3-nitrophenyl)methyl]-2-thiophen-3-ylpyrrolidine is COc1ccc(CN2CCCC2c2ccsc2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(4-methoxy-3-nitrophenyl)methyl]-2-thiophen-3-ylpyrrolidine?
The InChIKey is NNMNQLSECSNTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-21-16-5-4-12(9-15(16)18(19)20)10-17-7-2-3-14(17)13-6-8-22-11-13/h4-6,8-9,11,14H,2-3,7,10H2,1H3.
What are the key properties of 1-[(4-methoxy-3-nitrophenyl)methyl]-2-thiophen-3-ylpyrrolidine?
1-[(4-methoxy-3-nitrophenyl)methyl]-2-thiophen-3-ylpyrrolidine has a molecular weight of 318.40 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-3-nitrophenyl)methyl]-2-thiophen-3-ylpyrrolidine is sourced from PubChem (CID 71891998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).