[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone

C19H20N2O3 — CID 86951452

IUPAC[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
SMILESCc1cc(C)cc(C2CCCN2C(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H20N2O3/c1-13-9-14(2)11-16(10-13)18-7-4-8-20(18)19(22)15-5-3-6-17(12-15)21(23)24/h3,5-6,9-12,18H,4,7-8H2,1-2H3
InChIKeyGIPYOSPWCPLEBQ-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.19
Rot. Bonds3

About [2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone

[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 86951452) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is [2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
PubChem CID86951452
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
SMILESCc1cc(C)cc(C2CCCN2C(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H20N2O3/c1-13-9-14(2)11-16(10-13)18-7-4-8-20(18)19(22)15-5-3-6-17(12-15)21(23)24/h3,5-6,9-12,18H,4,7-8H2,1-2H3
InChIKeyGIPYOSPWCPLEBQ-UHFFFAOYSA-N
XLogP4.19
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone 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

3-[2-(3,5-dimethylphenyl)pyrrolidine-1-carbonyl]benzonitrile
CID 86951387
[(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone
CID 40541675
[2-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 81484224
2-[1-(3-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370259
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 51143361
2H-benzotriazol-5-yl-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methanone
CID 102557213
(3-nitrophenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 7415815
methyl (2R)-1-(3-nitrobenzoyl)piperidine-2-carboxylate
CID 79836137
[1-(3-nitrobenzoyl)piperidin-2-yl]methyl 3-nitrobenzoate
CID 10621651
3-nitro-N-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]benzamide
CID 41264601
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
2-methyl-1-(3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 106741869

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone (CID 86951452) is [2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone is Cc1cc(C)cc(C2CCCN2C(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of [2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is GIPYOSPWCPLEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-13-9-14(2)11-16(10-13)18-7-4-8-20(18)19(22)15-5-3-6-17(12-15)21(23)24/h3,5-6,9-12,18H,4,7-8H2,1-2H3.
What are the key properties of [2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone?
[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 324.38 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 86951452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).