3-(2-chloro-4-methylphenyl)-1-methyl-4-nitropyrrolidine

C12H15ClN2O2 — CID 134162639

IUPAC3-(2-chloro-4-methylphenyl)-1-methyl-4-nitropyrrolidine
SMILESCc1ccc(C2CN(C)CC2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C12H15ClN2O2/c1-8-3-4-9(11(13)5-8)10-6-14(2)7-12(10)15(16)17/h3-5,10,12H,6-7H2,1-2H3
InChIKeyUGOMMOASGOYLJW-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.32
Rot. Bonds2

About 3-(2-chloro-4-methylphenyl)-1-methyl-4-nitropyrrolidine

3-(2-chloro-4-methylphenyl)-1-methyl-4-nitropyrrolidine (PubChem CID 134162639) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 3-(2-chloro-4-methylphenyl)-1-methyl-4-nitropyrrolidine.

Molecular Properties

Compound Name3-(2-chloro-4-methylphenyl)-1-methyl-4-nitropyrrolidine
PubChem CID134162639
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name3-(2-chloro-4-methylphenyl)-1-methyl-4-nitropyrrolidine
SMILESCc1ccc(C2CN(C)CC2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C12H15ClN2O2/c1-8-3-4-9(11(13)5-8)10-6-14(2)7-12(10)15(16)17/h3-5,10,12H,6-7H2,1-2H3
InChIKeyUGOMMOASGOYLJW-UHFFFAOYSA-N
XLogP2.32
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.32
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'}

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Related Compounds

3-(3-bromophenyl)-1-methyl-4-nitropyrrolidine
CID 134162634
2-chloro-1-cyclopropyl-4-methylbenzene;ethane
CID 144845511
4-[(3S,4R)-1-methyl-4-nitropyrrolidin-3-yl]aniline
CID 69445229
3-(2-ethoxyphenyl)-1-methyl-4-nitropyrrolidine
CID 134162661
(3S)-1-benzyl-3-(2-fluoro-5-methylphenyl)-4-nitropyrrolidine
CID 71272804
(2R)-2-(2-chloro-4-methylphenyl)azetidine
CID 130738844
(3S,4S)-4-(2,4-dichlorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 124675449
2-chloro-4-fluoro-1-[(1R,6S)-6-nitrocyclohex-3-en-1-yl]benzene
CID 68770666
(3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 129494174
(3R,4S)-3-(2-chloro-4-methylphenyl)-4-(fluoromethyl)pyrrolidine
CID 129492900
[(3R,4R)-4-(2-chloro-4-methylphenyl)pyrrolidin-3-yl]methanol
CID 129493656
methyl (3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylate
CID 129494072

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methylphenyl)-1-methyl-4-nitropyrrolidine?
The IUPAC name of 3-(2-chloro-4-methylphenyl)-1-methyl-4-nitropyrrolidine (CID 134162639) is 3-(2-chloro-4-methylphenyl)-1-methyl-4-nitropyrrolidine.
What is the SMILES notation for 3-(2-chloro-4-methylphenyl)-1-methyl-4-nitropyrrolidine?
The canonical SMILES for 3-(2-chloro-4-methylphenyl)-1-methyl-4-nitropyrrolidine is Cc1ccc(C2CN(C)CC2[N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-methylphenyl)-1-methyl-4-nitropyrrolidine?
The InChIKey is UGOMMOASGOYLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-8-3-4-9(11(13)5-8)10-6-14(2)7-12(10)15(16)17/h3-5,10,12H,6-7H2,1-2H3.
What are the key properties of 3-(2-chloro-4-methylphenyl)-1-methyl-4-nitropyrrolidine?
3-(2-chloro-4-methylphenyl)-1-methyl-4-nitropyrrolidine has a molecular weight of 254.72 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methylphenyl)-1-methyl-4-nitropyrrolidine is sourced from PubChem (CID 134162639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).