[(3S)-3-aminopyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone

C11H12BrN3O3 — CID 113282398

IUPAC[(3S)-3-aminopyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
SMILESN[C@H]1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Br)C1
InChIInChI=1S/C11H12BrN3O3/c12-10-2-1-8(15(17)18)5-9(10)11(16)14-4-3-7(13)6-14/h1-2,5,7H,3-4,6,13H2/t7-/m0/s1
InChIKeyOCWLACQMEMNRPA-ZETCQYMHSA-N
MW314.14 g/mol
LogP1.53
Rot. Bonds2

About [(3S)-3-aminopyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone

[(3S)-3-aminopyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone (PubChem CID 113282398) has the molecular formula C11H12BrN3O3 and a molecular weight of 314.14 g/mol. Its IUPAC name is [(3S)-3-aminopyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-aminopyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
PubChem CID113282398
Molecular FormulaC11H12BrN3O3
Molecular Weight314.14 g/mol
Exact Mass313.01
IUPAC Name[(3S)-3-aminopyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
SMILESN[C@H]1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Br)C1
InChIInChI=1S/C11H12BrN3O3/c12-10-2-1-8(15(17)18)5-9(10)11(16)14-4-3-7(13)6-14/h1-2,5,7H,3-4,6,13H2/t7-/m0/s1
InChIKeyOCWLACQMEMNRPA-ZETCQYMHSA-N
XLogP1.53
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 51.53
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

(2-bromo-5-nitrophenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 113253892
(3-aminopyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone
CID 62067347
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 114960224
(3R)-1-(2-bromo-5-nitrobenzoyl)piperidine-3-carboxylic acid
CID 81128052
[(3R)-3-aminopyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 81468954
(2-bromo-5-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 63634493
(2-chloro-5-nitrophenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 115667738
(3-aminopiperidin-1-yl)-(2-chloro-4-nitrophenyl)methanone;hydrochloride
CID 119378331
(4-aminopiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119376661
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 80667020
[2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 115312066
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 80503915

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone?
The IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone (CID 113282398) is [(3S)-3-aminopyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone.
What is the SMILES notation for [(3S)-3-aminopyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone?
The canonical SMILES for [(3S)-3-aminopyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone is N[C@H]1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Br)C1.
What is the InChIKey of [(3S)-3-aminopyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone?
The InChIKey is OCWLACQMEMNRPA-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12BrN3O3/c12-10-2-1-8(15(17)18)5-9(10)11(16)14-4-3-7(13)6-14/h1-2,5,7H,3-4,6,13H2/t7-/m0/s1.
What are the key properties of [(3S)-3-aminopyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone?
[(3S)-3-aminopyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone has a molecular weight of 314.14 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-aminopyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone is sourced from PubChem (CID 113282398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).