1-[2-(chloromethyl)-4-nitrophenyl]-3,4-dimethoxypyrrolidine

C13H17ClN2O4 — CID 103535532

IUPAC1-[2-(chloromethyl)-4-nitrophenyl]-3,4-dimethoxypyrrolidine
SMILESCOC1CN(c2ccc([N+](=O)[O-])cc2CCl)CC1OC
InChIInChI=1S/C13H17ClN2O4/c1-19-12-7-15(8-13(12)20-2)11-4-3-10(16(17)18)5-9(11)6-14/h3-5,12-13H,6-8H2,1-2H3
InChIKeyJIGQOKGSOIFBIM-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.18
Rot. Bonds5

About 1-[2-(chloromethyl)-4-nitrophenyl]-3,4-dimethoxypyrrolidine

1-[2-(chloromethyl)-4-nitrophenyl]-3,4-dimethoxypyrrolidine (PubChem CID 103535532) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-4-nitrophenyl]-3,4-dimethoxypyrrolidine.

Molecular Properties

Compound Name1-[2-(chloromethyl)-4-nitrophenyl]-3,4-dimethoxypyrrolidine
PubChem CID103535532
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name1-[2-(chloromethyl)-4-nitrophenyl]-3,4-dimethoxypyrrolidine
SMILESCOC1CN(c2ccc([N+](=O)[O-])cc2CCl)CC1OC
InChIInChI=1S/C13H17ClN2O4/c1-19-12-7-15(8-13(12)20-2)11-4-3-10(16(17)18)5-9(11)6-14/h3-5,12-13H,6-8H2,1-2H3
InChIKeyJIGQOKGSOIFBIM-UHFFFAOYSA-N
XLogP2.18
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(chloromethyl)-4-nitrophenyl]-N,N-dimethylpyrrolidin-3-amine
CID 63164290
1-[2-(chloromethyl)-4-nitrophenyl]-3-methylpiperidine
CID 43122181
1-[2-(chloromethyl)-4-nitrophenyl]-4-ethoxypiperidine
CID 61221110
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-nitroaniline
CID 103538644
[2-(3,4-dimethylpyrrolidin-1-yl)-5-nitrophenyl]methanol
CID 79189014
8-[2-(chloromethyl)-4-nitrophenyl]-8-azaspiro[4.5]decane
CID 63566407
(2S,6R)-4-(2-ethyl-4-nitrophenyl)-2,6-dimethylmorpholine
CID 100804874
(3S,4S)-1-(2-methoxy-4-nitrophenyl)pyrrolidine-3,4-diol
CID 58386081
1-[4-(chloromethyl)-2-nitrophenyl]-3-methoxy-4-methylpiperidine
CID 102965842
1-[2-(chloromethyl)-4-nitrophenyl]-2,3-dihydroindole
CID 28964405
(3S,5S)-1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine
CID 99966472
1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine
CID 91679307

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-4-nitrophenyl]-3,4-dimethoxypyrrolidine?
The IUPAC name of 1-[2-(chloromethyl)-4-nitrophenyl]-3,4-dimethoxypyrrolidine (CID 103535532) is 1-[2-(chloromethyl)-4-nitrophenyl]-3,4-dimethoxypyrrolidine.
What is the SMILES notation for 1-[2-(chloromethyl)-4-nitrophenyl]-3,4-dimethoxypyrrolidine?
The canonical SMILES for 1-[2-(chloromethyl)-4-nitrophenyl]-3,4-dimethoxypyrrolidine is COC1CN(c2ccc([N+](=O)[O-])cc2CCl)CC1OC.
What is the InChIKey of 1-[2-(chloromethyl)-4-nitrophenyl]-3,4-dimethoxypyrrolidine?
The InChIKey is JIGQOKGSOIFBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-19-12-7-15(8-13(12)20-2)11-4-3-10(16(17)18)5-9(11)6-14/h3-5,12-13H,6-8H2,1-2H3.
What are the key properties of 1-[2-(chloromethyl)-4-nitrophenyl]-3,4-dimethoxypyrrolidine?
1-[2-(chloromethyl)-4-nitrophenyl]-3,4-dimethoxypyrrolidine has a molecular weight of 300.74 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-4-nitrophenyl]-3,4-dimethoxypyrrolidine is sourced from PubChem (CID 103535532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).