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

C11H11BrN2O4 — CID 113367154

IUPAC(2-bromo-3-nitrophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1Br)N1CC[C@H](O)C1
InChIInChI=1S/C11H11BrN2O4/c12-10-8(2-1-3-9(10)14(17)18)11(16)13-5-4-7(15)6-13/h1-3,7,15H,4-6H2/t7-/m0/s1
InChIKeyJONPOTGZKMMIKH-ZETCQYMHSA-N
MW315.12 g/mol
LogP1.56
Rot. Bonds2

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

(2-bromo-3-nitrophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 113367154) has the molecular formula C11H11BrN2O4 and a molecular weight of 315.12 g/mol. Its IUPAC name is (2-bromo-3-nitrophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-3-nitrophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID113367154
Molecular FormulaC11H11BrN2O4
Molecular Weight315.12 g/mol
Exact Mass313.99
IUPAC Name(2-bromo-3-nitrophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1Br)N1CC[C@H](O)C1
InChIInChI=1S/C11H11BrN2O4/c12-10-8(2-1-3-9(10)14(17)18)11(16)13-5-4-7(15)6-13/h1-3,7,15H,4-6H2/t7-/m0/s1
InChIKeyJONPOTGZKMMIKH-ZETCQYMHSA-N
XLogP1.56
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 51.56
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'}

Analyze (2-bromo-3-nitrophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone
CID 62918267
(2-bromo-3-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 172646893
(2-bromo-3-nitrophenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 114545544
(3-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 113331861
(2-chloro-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 112576230
(2-amino-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 111778737
[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 81469493
(5-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62917930
(4,5-difluoro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916950
(4-hydroxy-3-methylpiperidin-1-yl)-(2-nitrophenyl)methanone
CID 114680135
(2-bromo-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 104967303
[(3S)-3-hydroxypyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 79031447

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-nitrophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (2-bromo-3-nitrophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (CID 113367154) is (2-bromo-3-nitrophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-3-nitrophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (2-bromo-3-nitrophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is O=C(c1cccc([N+](=O)[O-])c1Br)N1CC[C@H](O)C1.
What is the InChIKey of (2-bromo-3-nitrophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is JONPOTGZKMMIKH-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H11BrN2O4/c12-10-8(2-1-3-9(10)14(17)18)11(16)13-5-4-7(15)6-13/h1-3,7,15H,4-6H2/t7-/m0/s1.
What are the key properties of (2-bromo-3-nitrophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
(2-bromo-3-nitrophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 315.12 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-nitrophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 113367154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).