3-(5-chloro-2,3-dimethoxy-6-nitrophenyl)pyrrolidine

C12H15ClN2O4 — CID 165355585

IUPAC3-(5-chloro-2,3-dimethoxy-6-nitrophenyl)pyrrolidine
SMILESCOc1cc(Cl)c([N+](=O)[O-])c(C2CCNC2)c1OC
InChIInChI=1S/C12H15ClN2O4/c1-18-9-5-8(13)11(15(16)17)10(12(9)19-2)7-3-4-14-6-7/h5,7,14H,3-4,6H2,1-2H3
InChIKeyJFIBYAOILGQZHE-UHFFFAOYSA-N
MW286.71 g/mol
LogP2.34
Rot. Bonds4

About 3-(5-chloro-2,3-dimethoxy-6-nitrophenyl)pyrrolidine

3-(5-chloro-2,3-dimethoxy-6-nitrophenyl)pyrrolidine (PubChem CID 165355585) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is 3-(5-chloro-2,3-dimethoxy-6-nitrophenyl)pyrrolidine.

Molecular Properties

Compound Name3-(5-chloro-2,3-dimethoxy-6-nitrophenyl)pyrrolidine
PubChem CID165355585
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name3-(5-chloro-2,3-dimethoxy-6-nitrophenyl)pyrrolidine
SMILESCOc1cc(Cl)c([N+](=O)[O-])c(C2CCNC2)c1OC
InChIInChI=1S/C12H15ClN2O4/c1-18-9-5-8(13)11(15(16)17)10(12(9)19-2)7-3-4-14-6-7/h5,7,14H,3-4,6H2,1-2H3
InChIKeyJFIBYAOILGQZHE-UHFFFAOYSA-N
XLogP2.34
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 52.34
H-Bond Donors ≤ 51
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

3-(2,3-difluoro-5,6-dimethoxyphenyl)pyrrolidine
CID 117359549
3-(2-chloro-3,6-dimethoxy-4-methylphenyl)pyrrolidine
CID 117392479
3-(6-chloro-3-methoxy-2,4-dimethylphenyl)pyrrolidine
CID 117352217
3-(6-bromo-2-fluoro-3,4-dimethoxyphenyl)pyrrolidine
CID 117489218
4-chloro-3-fluoro-6-methoxy-2-pyrrolidin-3-ylphenol
CID 117366622
3-(5-chloro-3-fluoro-2-methoxy-6-methylphenyl)pyrrolidine
CID 84704148
3-chloro-2-methoxy-5-methyl-4-pyrrolidin-3-ylphenol
CID 117356276
3-(4-fluoro-2,6-dimethoxyphenyl)pyrrolidine
CID 117323606
3-(3-chloro-4-cyclopropyl-5-methoxyphenyl)pyrrolidine
CID 117382800
3-(3-chloro-4-cyclopentyloxy-5-methoxyphenyl)pyrrolidine
CID 117476790
1,5-dichloro-2-methoxy-3,4-dinitrobenzene
CID 154201735
6,7-dimethoxy-8-nitro-1,2,3,4-tetrahydroisoquinolin-1-ol
CID 71428159

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2,3-dimethoxy-6-nitrophenyl)pyrrolidine?
The IUPAC name of 3-(5-chloro-2,3-dimethoxy-6-nitrophenyl)pyrrolidine (CID 165355585) is 3-(5-chloro-2,3-dimethoxy-6-nitrophenyl)pyrrolidine.
What is the SMILES notation for 3-(5-chloro-2,3-dimethoxy-6-nitrophenyl)pyrrolidine?
The canonical SMILES for 3-(5-chloro-2,3-dimethoxy-6-nitrophenyl)pyrrolidine is COc1cc(Cl)c([N+](=O)[O-])c(C2CCNC2)c1OC.
What is the InChIKey of 3-(5-chloro-2,3-dimethoxy-6-nitrophenyl)pyrrolidine?
The InChIKey is JFIBYAOILGQZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-18-9-5-8(13)11(15(16)17)10(12(9)19-2)7-3-4-14-6-7/h5,7,14H,3-4,6H2,1-2H3.
What are the key properties of 3-(5-chloro-2,3-dimethoxy-6-nitrophenyl)pyrrolidine?
3-(5-chloro-2,3-dimethoxy-6-nitrophenyl)pyrrolidine has a molecular weight of 286.71 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2,3-dimethoxy-6-nitrophenyl)pyrrolidine is sourced from PubChem (CID 165355585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).