1-(4-bromo-5-fluoro-2-nitrophenyl)-2-methylpyrrolidine-3-carboxylic acid

C12H12BrFN2O4 — CID 79369910

IUPAC1-(4-bromo-5-fluoro-2-nitrophenyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1c1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrFN2O4/c1-6-7(12(17)18)2-3-15(6)10-5-9(14)8(13)4-11(10)16(19)20/h4-7H,2-3H2,1H3,(H,17,18)
InChIKeyNPMXXUFKNUAXTP-UHFFFAOYSA-N
MW347.14 g/mol
LogP2.80
Rot. Bonds3

About 1-(4-bromo-5-fluoro-2-nitrophenyl)-2-methylpyrrolidine-3-carboxylic acid

1-(4-bromo-5-fluoro-2-nitrophenyl)-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79369910) has the molecular formula C12H12BrFN2O4 and a molecular weight of 347.14 g/mol. Its IUPAC name is 1-(4-bromo-5-fluoro-2-nitrophenyl)-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-5-fluoro-2-nitrophenyl)-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79369910
Molecular FormulaC12H12BrFN2O4
Molecular Weight347.14 g/mol
Exact Mass346.00
IUPAC Name1-(4-bromo-5-fluoro-2-nitrophenyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1c1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrFN2O4/c1-6-7(12(17)18)2-3-15(6)10-5-9(14)8(13)4-11(10)16(19)20/h4-7H,2-3H2,1H3,(H,17,18)
InChIKeyNPMXXUFKNUAXTP-UHFFFAOYSA-N
XLogP2.80
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.14
LogP ≤ 52.80
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-(4-bromo-5-fluoro-2-nitrophenyl)pyrrolidin-3-yl]-methylcarbamic acid
CID 137377154
methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)piperidine-4-carboxylate
CID 66110126
[1-(4-bromo-5-fluoro-2-nitrophenyl)pyrrolidin-3-yl]methanol
CID 66112465
1-(4-bromo-5-fluoro-2-nitrophenyl)-N-methylpiperidin-3-amine
CID 66110101
2-[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]acetic acid
CID 116736600
[1-(4-bromo-5-fluoro-2-nitrophenyl)azetidin-3-yl]methanol
CID 66111877
1-(4-bromo-2-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776564
(3R)-1-(4-bromo-5-fluoro-2-nitrophenyl)-N-ethyl-N-methylpyrrolidin-3-amine
CID 137377188
2-[1-(5-bromo-4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 116736648
[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]methanol
CID 116739629
1-(6-amino-5-nitro-2-pyridinyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79827817
1-(5-bromo-4-fluoro-2-nitrophenyl)-2-phenylpyrrolidine
CID 118141821

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-fluoro-2-nitrophenyl)-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-bromo-5-fluoro-2-nitrophenyl)-2-methylpyrrolidine-3-carboxylic acid (CID 79369910) is 1-(4-bromo-5-fluoro-2-nitrophenyl)-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-5-fluoro-2-nitrophenyl)-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-bromo-5-fluoro-2-nitrophenyl)-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1c1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-bromo-5-fluoro-2-nitrophenyl)-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is NPMXXUFKNUAXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O4/c1-6-7(12(17)18)2-3-15(6)10-5-9(14)8(13)4-11(10)16(19)20/h4-7H,2-3H2,1H3,(H,17,18).
What are the key properties of 1-(4-bromo-5-fluoro-2-nitrophenyl)-2-methylpyrrolidine-3-carboxylic acid?
1-(4-bromo-5-fluoro-2-nitrophenyl)-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 347.14 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-fluoro-2-nitrophenyl)-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79369910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).