(5-bromo-2-nitro-4-pyridinyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

C10H10BrN3O4 — CID 114194377

IUPAC(5-bromo-2-nitro-4-pyridinyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ncc1Br)N1CC[C@H](O)C1
InChIInChI=1S/C10H10BrN3O4/c11-8-4-12-9(14(17)18)3-7(8)10(16)13-2-1-6(15)5-13/h3-4,6,15H,1-2,5H2/t6-/m0/s1
InChIKeyANZIOFJVAMDRIV-LURJTMIESA-N
MW316.11 g/mol
LogP0.96
Rot. Bonds2

About (5-bromo-2-nitro-4-pyridinyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

(5-bromo-2-nitro-4-pyridinyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 114194377) has the molecular formula C10H10BrN3O4 and a molecular weight of 316.11 g/mol. Its IUPAC name is (5-bromo-2-nitro-4-pyridinyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-nitro-4-pyridinyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID114194377
Molecular FormulaC10H10BrN3O4
Molecular Weight316.11 g/mol
Exact Mass314.99
IUPAC Name(5-bromo-2-nitro-4-pyridinyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ncc1Br)N1CC[C@H](O)C1
InChIInChI=1S/C10H10BrN3O4/c11-8-4-12-9(14(17)18)3-7(8)10(16)13-2-1-6(15)5-13/h3-4,6,15H,1-2,5H2/t6-/m0/s1
InChIKeyANZIOFJVAMDRIV-LURJTMIESA-N
XLogP0.96
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.11
LogP ≤ 50.96
H-Bond Donors ≤ 51
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

(5-bromo-2-nitro-4-pyridinyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 114194371
(2-amino-5-nitro-4-pyridinyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 114090038
(2-bromo-3-nitrophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 113367154
(4,5-difluoro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916950
(5-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62917930
(2,5-dibromothiophen-3-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 103745564
(2-bromo-5-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261775
[(3S)-3-hydroxypyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 79031447
5-bromo-N-morpholin-4-yl-2-nitropyridine-4-carboxamide
CID 114194317
(6-bromo-3-pyridinyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79041393
(3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone
CID 62918267
[(3S)-3-aminopyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 113282398

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-nitro-4-pyridinyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (5-bromo-2-nitro-4-pyridinyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (CID 114194377) is (5-bromo-2-nitro-4-pyridinyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-bromo-2-nitro-4-pyridinyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (5-bromo-2-nitro-4-pyridinyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is O=C(c1cc([N+](=O)[O-])ncc1Br)N1CC[C@H](O)C1.
What is the InChIKey of (5-bromo-2-nitro-4-pyridinyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is ANZIOFJVAMDRIV-LURJTMIESA-N. The full InChI is InChI=1S/C10H10BrN3O4/c11-8-4-12-9(14(17)18)3-7(8)10(16)13-2-1-6(15)5-13/h3-4,6,15H,1-2,5H2/t6-/m0/s1.
What are the key properties of (5-bromo-2-nitro-4-pyridinyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
(5-bromo-2-nitro-4-pyridinyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 316.11 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-nitro-4-pyridinyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 114194377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).