[4-(4-chlorophenoxy)-3-nitrophenyl]-pyrrolidin-1-ylmethanone

C17H15ClN2O4 — CID 2743488

IUPAC[4-(4-chlorophenoxy)-3-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1)N1CCCC1
InChIInChI=1S/C17H15ClN2O4/c18-13-4-6-14(7-5-13)24-16-8-3-12(11-15(16)20(22)23)17(21)19-9-1-2-10-19/h3-8,11H,1-2,9-10H2
InChIKeyPMAZNLMYJONNEA-UHFFFAOYSA-N
MW346.77 g/mol
LogP4.28
Rot. Bonds4

About [4-(4-chlorophenoxy)-3-nitrophenyl]-pyrrolidin-1-ylmethanone

[4-(4-chlorophenoxy)-3-nitrophenyl]-pyrrolidin-1-ylmethanone (PubChem CID 2743488) has the molecular formula C17H15ClN2O4 and a molecular weight of 346.77 g/mol. Its IUPAC name is [4-(4-chlorophenoxy)-3-nitrophenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(4-chlorophenoxy)-3-nitrophenyl]-pyrrolidin-1-ylmethanone
PubChem CID2743488
Molecular FormulaC17H15ClN2O4
Molecular Weight346.77 g/mol
Exact Mass346.07
IUPAC Name[4-(4-chlorophenoxy)-3-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1)N1CCCC1
InChIInChI=1S/C17H15ClN2O4/c18-13-4-6-14(7-5-13)24-16-8-3-12(11-15(16)20(22)23)17(21)19-9-1-2-10-19/h3-8,11H,1-2,9-10H2
InChIKeyPMAZNLMYJONNEA-UHFFFAOYSA-N
XLogP4.28
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 54.28
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'}

Analyze [4-(4-chlorophenoxy)-3-nitrophenyl]-pyrrolidin-1-ylmethanone 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

[4-(4-chloro-2-nitrophenoxy)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 26761253
[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-piperidin-1-ylmethanone
CID 132771528
[1-[4-(4-chloro-2-nitrophenoxy)benzoyl]piperidin-4-yl]-phenylmethanone
CID 26081198
azepan-1-yl-[4-(2-chloro-4-nitrophenoxy)phenyl]methanone
CID 1313575
azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone
CID 43215748
[2-(aminomethyl)piperidin-1-yl]-[4-(4-chloro-2-nitrophenoxy)phenyl]methanone;hydrochloride
CID 119468687
[4-(4-chloro-2-nitrophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119579485
4-(4-chloro-2-nitrophenoxy)benzamide
CID 9108833
[4-(4-chloro-2-nitrophenoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651110
1-[4-[4-(4-chloro-2-nitrophenoxy)phenyl]piperazin-1-yl]ethanone
CID 9112357
(3-fluoro-4-nitrophenyl)-piperidin-1-ylmethanone
CID 62681083
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 42971500

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenoxy)-3-nitrophenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-(4-chlorophenoxy)-3-nitrophenyl]-pyrrolidin-1-ylmethanone (CID 2743488) is [4-(4-chlorophenoxy)-3-nitrophenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-(4-chlorophenoxy)-3-nitrophenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-(4-chlorophenoxy)-3-nitrophenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1)N1CCCC1.
What is the InChIKey of [4-(4-chlorophenoxy)-3-nitrophenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is PMAZNLMYJONNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O4/c18-13-4-6-14(7-5-13)24-16-8-3-12(11-15(16)20(22)23)17(21)19-9-1-2-10-19/h3-8,11H,1-2,9-10H2.
What are the key properties of [4-(4-chlorophenoxy)-3-nitrophenyl]-pyrrolidin-1-ylmethanone?
[4-(4-chlorophenoxy)-3-nitrophenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 346.77 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenoxy)-3-nitrophenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 2743488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).