1-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]pyrrolidine

C13H17ClN2O2 — CID 82215735

IUPAC1-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]pyrrolidine
SMILESCc1ccc(C(Cl)CN2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O2/c1-10-4-5-11(8-13(10)16(17)18)12(14)9-15-6-2-3-7-15/h4-5,8,12H,2-3,6-7,9H2,1H3
InChIKeyKJCKUPMALUOELN-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.28
Rot. Bonds4

About 1-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]pyrrolidine

1-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]pyrrolidine (PubChem CID 82215735) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 1-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]pyrrolidine
PubChem CID82215735
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name1-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]pyrrolidine
SMILESCc1ccc(C(Cl)CN2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O2/c1-10-4-5-11(8-13(10)16(17)18)12(14)9-15-6-2-3-7-15/h4-5,8,12H,2-3,6-7,9H2,1H3
InChIKeyKJCKUPMALUOELN-UHFFFAOYSA-N
XLogP3.28
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]pyrrolidine 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-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]morpholine
CID 82215274
N-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-N-prop-2-enylprop-2-en-1-amine
CID 82215737
CID 158735382
CID 158735382
4-(difluoromethyl)-1-methyl-2-nitrobenzene
CID 90322221
N-[2-(azepan-1-yl)ethyl]-4-methyl-3-nitroaniline
CID 62910380
2-[[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-methylamino]acetic acid
CID 82215741
4-[2-chloro-2-(3,4-dimethylphenyl)ethyl]morpholine
CID 82214335
N-[1-(4-methyl-3-nitrophenyl)ethyl]butan-2-amine
CID 43200679
(2S)-2-bromo-2-(4-methyl-3-nitrophenyl)acetaldehyde
CID 155124414
4-methyl-3-nitro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 8824055
N-methyl-1-[1-[1-(4-methyl-3-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine
CID 115316091
5-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-4-nitropyridin-2-amine
CID 83266893

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]pyrrolidine?
The IUPAC name of 1-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]pyrrolidine (CID 82215735) is 1-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]pyrrolidine?
The canonical SMILES for 1-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]pyrrolidine is Cc1ccc(C(Cl)CN2CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]pyrrolidine?
The InChIKey is KJCKUPMALUOELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-10-4-5-11(8-13(10)16(17)18)12(14)9-15-6-2-3-7-15/h4-5,8,12H,2-3,6-7,9H2,1H3.
What are the key properties of 1-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]pyrrolidine?
1-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]pyrrolidine has a molecular weight of 268.74 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]pyrrolidine is sourced from PubChem (CID 82215735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).