1-(5-bromo-2-nitrophenyl)-4-hydroxypyrrolidine-2-carboxylic acid

C11H11BrN2O5 — CID 65341387

IUPAC1-(5-bromo-2-nitrophenyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CN1c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11BrN2O5/c12-6-1-2-8(14(18)19)9(3-6)13-5-7(15)4-10(13)11(16)17/h1-3,7,10,15H,4-5H2,(H,16,17)
InChIKeyGSIXVJCQDYRWPL-UHFFFAOYSA-N
MW331.12 g/mol
LogP1.38
Rot. Bonds3

About 1-(5-bromo-2-nitrophenyl)-4-hydroxypyrrolidine-2-carboxylic acid

1-(5-bromo-2-nitrophenyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 65341387) has the molecular formula C11H11BrN2O5 and a molecular weight of 331.12 g/mol. Its IUPAC name is 1-(5-bromo-2-nitrophenyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-2-nitrophenyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID65341387
Molecular FormulaC11H11BrN2O5
Molecular Weight331.12 g/mol
Exact Mass329.99
IUPAC Name1-(5-bromo-2-nitrophenyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CN1c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11BrN2O5/c12-6-1-2-8(14(18)19)9(3-6)13-5-7(15)4-10(13)11(16)17/h1-3,7,10,15H,4-5H2,(H,16,17)
InChIKeyGSIXVJCQDYRWPL-UHFFFAOYSA-N
XLogP1.38
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.12
LogP ≤ 51.38
H-Bond Donors ≤ 52
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-(5-bromo-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427647
(2S,4R)-1-(6-chloro-3-nitro-2-pyridinyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 7100462
(2R,4S)-4-hydroxy-1-(6-methyl-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 95987380
(1S,4S)-2-(5-bromo-2-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane
CID 153336540
4-hydroxy-1-(5-methyl-4-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 83267948
4-hydroxy-1-(3-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 43461643
methyl 4-hydroxy-1-(2-nitrophenyl)pyrrolidine-2-carboxylate
CID 20651268
1-(5-chloro-2-nitrophenyl)-4-methylpiperidine-2-carboxylic acid
CID 114422384
methyl 4-(5-bromo-2-nitrophenyl)morpholine-3-carboxylate
CID 104775288
(2S,4S)-1-(5-fluoro-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714768
4-(5-bromo-2-nitrophenyl)morpholine
CID 71651965
1-(4-bromo-2-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776564

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-nitrophenyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(5-bromo-2-nitrophenyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 65341387) is 1-(5-bromo-2-nitrophenyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-2-nitrophenyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(5-bromo-2-nitrophenyl)-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)C1CC(O)CN1c1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(5-bromo-2-nitrophenyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is GSIXVJCQDYRWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O5/c12-6-1-2-8(14(18)19)9(3-6)13-5-7(15)4-10(13)11(16)17/h1-3,7,10,15H,4-5H2,(H,16,17).
What are the key properties of 1-(5-bromo-2-nitrophenyl)-4-hydroxypyrrolidine-2-carboxylic acid?
1-(5-bromo-2-nitrophenyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 331.12 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-nitrophenyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 65341387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).