1-[(4-bromo-3-nitrophenyl)methyl]-3,4-dimethoxypyrrolidine

C13H17BrN2O4 — CID 103532659

IUPAC1-[(4-bromo-3-nitrophenyl)methyl]-3,4-dimethoxypyrrolidine
SMILESCOC1CN(Cc2ccc(Br)c([N+](=O)[O-])c2)CC1OC
InChIInChI=1S/C13H17BrN2O4/c1-19-12-7-15(8-13(12)20-2)6-9-3-4-10(14)11(5-9)16(17)18/h3-5,12-13H,6-8H2,1-2H3
InChIKeyTWDATDHDQAXLBI-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.20
Rot. Bonds5

About 1-[(4-bromo-3-nitrophenyl)methyl]-3,4-dimethoxypyrrolidine

1-[(4-bromo-3-nitrophenyl)methyl]-3,4-dimethoxypyrrolidine (PubChem CID 103532659) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 1-[(4-bromo-3-nitrophenyl)methyl]-3,4-dimethoxypyrrolidine.

Molecular Properties

Compound Name1-[(4-bromo-3-nitrophenyl)methyl]-3,4-dimethoxypyrrolidine
PubChem CID103532659
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name1-[(4-bromo-3-nitrophenyl)methyl]-3,4-dimethoxypyrrolidine
SMILESCOC1CN(Cc2ccc(Br)c([N+](=O)[O-])c2)CC1OC
InChIInChI=1S/C13H17BrN2O4/c1-19-12-7-15(8-13(12)20-2)6-9-3-4-10(14)11(5-9)16(17)18/h3-5,12-13H,6-8H2,1-2H3
InChIKeyTWDATDHDQAXLBI-UHFFFAOYSA-N
XLogP2.20
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.20
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-[(4-bromo-3-nitrophenyl)methyl]-3,5-dimethylpiperazine
CID 115558500
5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-nitroaniline
CID 103538648
1-[(4-bromo-3-nitrophenyl)methyl]-4-methylpiperidine
CID 113335244
1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine
CID 113222699
2-bromo-5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline
CID 103531057
1-[(4-bromo-3-nitrophenyl)methyl]piperidin-3-amine
CID 115558460
1-[(4-bromo-3-nitrophenyl)methyl]-3-pyrrolidin-1-ylpyrrolidine
CID 115557768
1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine-2,5-dione
CID 115557926
1-[(4-bromo-3-nitrophenyl)methyl]-4,4-dimethylpiperidine-2,6-dione
CID 115557886
2-[1-[(4-bromo-3-nitrophenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 115558520
1-[(4-bromo-3-nitrophenyl)methyl]-4-methylpiperazine-2,5-dione
CID 115557925
4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-N-methyl-2-nitroaniline
CID 79184018

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-nitrophenyl)methyl]-3,4-dimethoxypyrrolidine?
The IUPAC name of 1-[(4-bromo-3-nitrophenyl)methyl]-3,4-dimethoxypyrrolidine (CID 103532659) is 1-[(4-bromo-3-nitrophenyl)methyl]-3,4-dimethoxypyrrolidine.
What is the SMILES notation for 1-[(4-bromo-3-nitrophenyl)methyl]-3,4-dimethoxypyrrolidine?
The canonical SMILES for 1-[(4-bromo-3-nitrophenyl)methyl]-3,4-dimethoxypyrrolidine is COC1CN(Cc2ccc(Br)c([N+](=O)[O-])c2)CC1OC.
What is the InChIKey of 1-[(4-bromo-3-nitrophenyl)methyl]-3,4-dimethoxypyrrolidine?
The InChIKey is TWDATDHDQAXLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-19-12-7-15(8-13(12)20-2)6-9-3-4-10(14)11(5-9)16(17)18/h3-5,12-13H,6-8H2,1-2H3.
What are the key properties of 1-[(4-bromo-3-nitrophenyl)methyl]-3,4-dimethoxypyrrolidine?
1-[(4-bromo-3-nitrophenyl)methyl]-3,4-dimethoxypyrrolidine has a molecular weight of 345.19 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-nitrophenyl)methyl]-3,4-dimethoxypyrrolidine is sourced from PubChem (CID 103532659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).