1-[[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]methyl]imidazole

C14H15BrN4O2 — CID 133336652

IUPAC1-[[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]methyl]imidazole
SMILESO=[N+]([O-])c1cc(Br)ccc1N1CCCC1Cn1ccnc1
InChIInChI=1S/C14H15BrN4O2/c15-11-3-4-13(14(8-11)19(20)21)18-6-1-2-12(18)9-17-7-5-16-10-17/h3-5,7-8,10,12H,1-2,6,9H2
InChIKeyLUSNERUSBSZLDP-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.22
Rot. Bonds4

About 1-[[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]methyl]imidazole

1-[[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]methyl]imidazole (PubChem CID 133336652) has the molecular formula C14H15BrN4O2 and a molecular weight of 351.20 g/mol. Its IUPAC name is 1-[[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]methyl]imidazole
PubChem CID133336652
Molecular FormulaC14H15BrN4O2
Molecular Weight351.20 g/mol
Exact Mass350.04
IUPAC Name1-[[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]methyl]imidazole
SMILESO=[N+]([O-])c1cc(Br)ccc1N1CCCC1Cn1ccnc1
InChIInChI=1S/C14H15BrN4O2/c15-11-3-4-13(14(8-11)19(20)21)18-6-1-2-12(18)9-17-7-5-16-10-17/h3-5,7-8,10,12H,1-2,6,9H2
InChIKeyLUSNERUSBSZLDP-UHFFFAOYSA-N
XLogP3.22
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.22
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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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]methyl]imidazole?
The IUPAC name of 1-[[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]methyl]imidazole (CID 133336652) is 1-[[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]methyl]imidazole is O=[N+]([O-])c1cc(Br)ccc1N1CCCC1Cn1ccnc1.
What is the InChIKey of 1-[[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]methyl]imidazole?
The InChIKey is LUSNERUSBSZLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O2/c15-11-3-4-13(14(8-11)19(20)21)18-6-1-2-12(18)9-17-7-5-16-10-17/h3-5,7-8,10,12H,1-2,6,9H2.
What are the key properties of 1-[[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]methyl]imidazole?
1-[[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]methyl]imidazole has a molecular weight of 351.20 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]methyl]imidazole is sourced from PubChem (CID 133336652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).