3-[1-(2-bromo-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol

C13H17BrN2O3 — CID 62468134

IUPAC3-[1-(2-bromo-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol
SMILESO=[N+]([O-])c1ccc(N2CCCC2CCCO)c(Br)c1
InChIInChI=1S/C13H17BrN2O3/c14-12-9-11(16(18)19)5-6-13(12)15-7-1-3-10(15)4-2-8-17/h5-6,9-10,17H,1-4,7-8H2
InChIKeyRQHPTFLIOKTMBY-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.10
Rot. Bonds5

About 3-[1-(2-bromo-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol

3-[1-(2-bromo-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol (PubChem CID 62468134) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 3-[1-(2-bromo-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-(2-bromo-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol
PubChem CID62468134
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name3-[1-(2-bromo-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol
SMILESO=[N+]([O-])c1ccc(N2CCCC2CCCO)c(Br)c1
InChIInChI=1S/C13H17BrN2O3/c14-12-9-11(16(18)19)5-6-13(12)15-7-1-3-10(15)4-2-8-17/h5-6,9-10,17H,1-4,7-8H2
InChIKeyRQHPTFLIOKTMBY-UHFFFAOYSA-N
XLogP3.10
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-iodo-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 66094331
2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 95900655
[1-(2-bromo-4-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol
CID 102786717
[1-(2-iodo-4-nitrophenyl)piperidin-2-yl]methanol
CID 66093918
1-(2-bromo-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid
CID 107070303
3-[1-[4-bromo-2-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 114061400
1-[1-(2-bromo-4-nitrophenyl)piperidin-2-yl]ethanone
CID 63845348
3-[1-(3-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]propan-1-ol
CID 62477248
3-[1-[(2-amino-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 62478851
3-[1-(3-ethoxy-5-nitrophenyl)pyrrolidin-2-yl]propan-1-ol
CID 80744420
3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-2-yl]propan-1-ol
CID 163219842
1-(2-bromo-4-nitrophenyl)-2-pyrrolidin-2-ylpyrrolidine
CID 62274794

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-bromo-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol?
The IUPAC name of 3-[1-(2-bromo-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol (CID 62468134) is 3-[1-(2-bromo-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[1-(2-bromo-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol?
The canonical SMILES for 3-[1-(2-bromo-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol is O=[N+]([O-])c1ccc(N2CCCC2CCCO)c(Br)c1.
What is the InChIKey of 3-[1-(2-bromo-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol?
The InChIKey is RQHPTFLIOKTMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c14-12-9-11(16(18)19)5-6-13(12)15-7-1-3-10(15)4-2-8-17/h5-6,9-10,17H,1-4,7-8H2.
What are the key properties of 3-[1-(2-bromo-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol?
3-[1-(2-bromo-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol has a molecular weight of 329.19 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-bromo-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol is sourced from PubChem (CID 62468134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).