(5-bromo-2-nitro-4-pyridinyl)-(3-methoxypyrrolidin-1-yl)methanone

C11H12BrN3O4 — CID 114194371

IUPAC(5-bromo-2-nitro-4-pyridinyl)-(3-methoxypyrrolidin-1-yl)methanone
SMILESCOC1CCN(C(=O)c2cc([N+](=O)[O-])ncc2Br)C1
InChIInChI=1S/C11H12BrN3O4/c1-19-7-2-3-14(6-7)11(16)8-4-10(15(17)18)13-5-9(8)12/h4-5,7H,2-3,6H2,1H3
InChIKeyDWIPTQSZMHTEBS-UHFFFAOYSA-N
MW330.14 g/mol
LogP1.61
Rot. Bonds3

About (5-bromo-2-nitro-4-pyridinyl)-(3-methoxypyrrolidin-1-yl)methanone

(5-bromo-2-nitro-4-pyridinyl)-(3-methoxypyrrolidin-1-yl)methanone (PubChem CID 114194371) has the molecular formula C11H12BrN3O4 and a molecular weight of 330.14 g/mol. Its IUPAC name is (5-bromo-2-nitro-4-pyridinyl)-(3-methoxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2-nitro-4-pyridinyl)-(3-methoxypyrrolidin-1-yl)methanone
PubChem CID114194371
Molecular FormulaC11H12BrN3O4
Molecular Weight330.14 g/mol
Exact Mass329.00
IUPAC Name(5-bromo-2-nitro-4-pyridinyl)-(3-methoxypyrrolidin-1-yl)methanone
SMILESCOC1CCN(C(=O)c2cc([N+](=O)[O-])ncc2Br)C1
InChIInChI=1S/C11H12BrN3O4/c1-19-7-2-3-14(6-7)11(16)8-4-10(15(17)18)13-5-9(8)12/h4-5,7H,2-3,6H2,1H3
InChIKeyDWIPTQSZMHTEBS-UHFFFAOYSA-N
XLogP1.61
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.14
LogP ≤ 51.61
H-Bond Donors ≤ 50
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)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 114194377
(2-fluoro-5-nitrophenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103532712
(2-amino-5-nitro-3-pyridinyl)-(3-methoxypiperidin-1-yl)methanone
CID 104589005
(3-bromo-2-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103533814
[4-fluoro-5-(methylamino)-2-nitrophenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103538449
(2-bromofuran-3-yl)-(3-methoxypyrrolidin-1-yl)methanone
CID 106854462
4,5-difluoro-2-(3-methoxypyrrolidine-1-carbonyl)benzoic acid
CID 103531290
(2-bromo-3-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 107982633
2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide
CID 103540977
(2,5-dimethylphenyl)-[(3S)-3-methoxypyrrolidin-1-yl]methanone
CID 166697905
2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 103540919
2-bromo-5-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 103540926

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-nitro-4-pyridinyl)-(3-methoxypyrrolidin-1-yl)methanone?
The IUPAC name of (5-bromo-2-nitro-4-pyridinyl)-(3-methoxypyrrolidin-1-yl)methanone (CID 114194371) is (5-bromo-2-nitro-4-pyridinyl)-(3-methoxypyrrolidin-1-yl)methanone.
What is the SMILES notation for (5-bromo-2-nitro-4-pyridinyl)-(3-methoxypyrrolidin-1-yl)methanone?
The canonical SMILES for (5-bromo-2-nitro-4-pyridinyl)-(3-methoxypyrrolidin-1-yl)methanone is COC1CCN(C(=O)c2cc([N+](=O)[O-])ncc2Br)C1.
What is the InChIKey of (5-bromo-2-nitro-4-pyridinyl)-(3-methoxypyrrolidin-1-yl)methanone?
The InChIKey is DWIPTQSZMHTEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O4/c1-19-7-2-3-14(6-7)11(16)8-4-10(15(17)18)13-5-9(8)12/h4-5,7H,2-3,6H2,1H3.
What are the key properties of (5-bromo-2-nitro-4-pyridinyl)-(3-methoxypyrrolidin-1-yl)methanone?
(5-bromo-2-nitro-4-pyridinyl)-(3-methoxypyrrolidin-1-yl)methanone has a molecular weight of 330.14 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-nitro-4-pyridinyl)-(3-methoxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 114194371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).