1-benzyl-3-(3-methyl-4-nitrophenyl)pyrrolidine;carbon dioxide

C19H20N2O4 — CID 159423186

IUPAC1-benzyl-3-(3-methyl-4-nitrophenyl)pyrrolidine;carbon dioxide
SMILESCc1cc(C2CCN(Cc3ccccc3)C2)ccc1[N+](=O)[O-].O=C=O
InChIInChI=1S/C18H20N2O2.CO2/c1-14-11-16(7-8-18(14)20(21)22)17-9-10-19(13-17)12-15-5-3-2-4-6-15;2-1-3/h2-8,11,17H,9-10,12-13H2,1H3;
InChIKeyLQACIEIEKNGSHG-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.31
Rot. Bonds4

About 1-benzyl-3-(3-methyl-4-nitrophenyl)pyrrolidine;carbon dioxide

1-benzyl-3-(3-methyl-4-nitrophenyl)pyrrolidine;carbon dioxide (PubChem CID 159423186) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-benzyl-3-(3-methyl-4-nitrophenyl)pyrrolidine;carbon dioxide.

Molecular Properties

Compound Name1-benzyl-3-(3-methyl-4-nitrophenyl)pyrrolidine;carbon dioxide
PubChem CID159423186
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name1-benzyl-3-(3-methyl-4-nitrophenyl)pyrrolidine;carbon dioxide
SMILESCc1cc(C2CCN(Cc3ccccc3)C2)ccc1[N+](=O)[O-].O=C=O
InChIInChI=1S/C18H20N2O2.CO2/c1-14-11-16(7-8-18(14)20(21)22)17-9-10-19(13-17)12-15-5-3-2-4-6-15;2-1-3/h2-8,11,17H,9-10,12-13H2,1H3;
InChIKeyLQACIEIEKNGSHG-UHFFFAOYSA-N
XLogP3.31
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.31
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

1-benzyl-3-(2-nitrophenyl)pyrrolidine
CID 23087338
N-(1-benzylpiperidin-4-yl)-3-methyl-4-nitrobenzamide
CID 26691349
1,2-dimethyl-4-[4-(3-methyl-4-nitrophenyl)cyclohexyl]benzene
CID 122632001
4-(4-methylphenyl)-1-[(3-nitrophenyl)methyl]piperidine
CID 140984841
1-benzyl-3-[4-(methylsulfanylmethyl)phenyl]pyrrolidine
CID 166966394
1-benzyl-N-[2-nitro-5-(2,4,6-trimethylphenoxy)phenyl]piperidin-4-amine
CID 73053916
N-(1-benzylpiperidin-4-yl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 46823312
4-(1-benzylpyrrolidin-3-yl)pyridine
CID 11085844
(2S)-2-(3-methyl-4-nitrophenyl)azetidine
CID 130744358
2-(3-methyl-4-nitrophenyl)azetidine
CID 130043332
4-benzyl-2-[(3-methyl-4-nitrophenoxy)methylidene]morpholine;hydrochloride
CID 70596929
(3R,4R)-1-benzyl-3-nitropiperidin-4-ol
CID 11020873

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-methyl-4-nitrophenyl)pyrrolidine;carbon dioxide?
The IUPAC name of 1-benzyl-3-(3-methyl-4-nitrophenyl)pyrrolidine;carbon dioxide (CID 159423186) is 1-benzyl-3-(3-methyl-4-nitrophenyl)pyrrolidine;carbon dioxide.
What is the SMILES notation for 1-benzyl-3-(3-methyl-4-nitrophenyl)pyrrolidine;carbon dioxide?
The canonical SMILES for 1-benzyl-3-(3-methyl-4-nitrophenyl)pyrrolidine;carbon dioxide is Cc1cc(C2CCN(Cc3ccccc3)C2)ccc1[N+](=O)[O-].O=C=O.
What is the InChIKey of 1-benzyl-3-(3-methyl-4-nitrophenyl)pyrrolidine;carbon dioxide?
The InChIKey is LQACIEIEKNGSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2.CO2/c1-14-11-16(7-8-18(14)20(21)22)17-9-10-19(13-17)12-15-5-3-2-4-6-15;2-1-3/h2-8,11,17H,9-10,12-13H2,1H3;.
What are the key properties of 1-benzyl-3-(3-methyl-4-nitrophenyl)pyrrolidine;carbon dioxide?
1-benzyl-3-(3-methyl-4-nitrophenyl)pyrrolidine;carbon dioxide has a molecular weight of 340.38 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-methyl-4-nitrophenyl)pyrrolidine;carbon dioxide is sourced from PubChem (CID 159423186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).