[1-(3,5-dinitrobenzoyl)pyrrolidin-3-yl] methanesulfonate

C12H13N3O8S — CID 76732378

IUPAC[1-(3,5-dinitrobenzoyl)pyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H13N3O8S/c1-24(21,22)23-11-2-3-13(7-11)12(16)8-4-9(14(17)18)6-10(5-8)15(19)20/h4-6,11H,2-3,7H2,1H3
InChIKeyOWEVCZJORNSBDT-UHFFFAOYSA-N
MW359.32 g/mol
LogP0.69
Rot. Bonds5

About [1-(3,5-dinitrobenzoyl)pyrrolidin-3-yl] methanesulfonate

[1-(3,5-dinitrobenzoyl)pyrrolidin-3-yl] methanesulfonate (PubChem CID 76732378) has the molecular formula C12H13N3O8S and a molecular weight of 359.32 g/mol. Its IUPAC name is [1-(3,5-dinitrobenzoyl)pyrrolidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[1-(3,5-dinitrobenzoyl)pyrrolidin-3-yl] methanesulfonate
PubChem CID76732378
Molecular FormulaC12H13N3O8S
Molecular Weight359.32 g/mol
Exact Mass359.04
IUPAC Name[1-(3,5-dinitrobenzoyl)pyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H13N3O8S/c1-24(21,22)23-11-2-3-13(7-11)12(16)8-4-9(14(17)18)6-10(5-8)15(19)20/h4-6,11H,2-3,7H2,1H3
InChIKeyOWEVCZJORNSBDT-UHFFFAOYSA-N
XLogP0.69
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.32
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(3S)-1-(3,5-dinitrobenzoyl)pyrrolidin-3-yl] methanesulfonate;sulfane
CID 158143315
(3-hydroxypyrrolidin-1-yl)-(3-methyl-5-nitrophenyl)methanone
CID 113396275
3-(3-methylpyrrolidine-1-carbonyl)-5-nitrobenzenesulfonamide
CID 65388778
(3-fluoro-5-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 79421767
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
(3-fluoro-5-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114679873
(4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 22242766
(1-benzoylpiperidin-4-yl) methanesulfonate
CID 15615416
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3-methylsulfonyl-5-nitrophenyl)methanone
CID 119625367
[(3R)-3-aminopyrrolidin-1-yl]-(3-chloro-5-nitrophenyl)methanone;hydrochloride
CID 119409615
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3,5-dinitrophenyl)methanone
CID 49223162
N-[4-[1-(3,5-dinitrobenzoyl)piperidin-4-yl]oxyphenyl]acetamide;methane
CID 159792863

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dinitrobenzoyl)pyrrolidin-3-yl] methanesulfonate?
The IUPAC name of [1-(3,5-dinitrobenzoyl)pyrrolidin-3-yl] methanesulfonate (CID 76732378) is [1-(3,5-dinitrobenzoyl)pyrrolidin-3-yl] methanesulfonate.
What is the SMILES notation for [1-(3,5-dinitrobenzoyl)pyrrolidin-3-yl] methanesulfonate?
The canonical SMILES for [1-(3,5-dinitrobenzoyl)pyrrolidin-3-yl] methanesulfonate is CS(=O)(=O)OC1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1.
What is the InChIKey of [1-(3,5-dinitrobenzoyl)pyrrolidin-3-yl] methanesulfonate?
The InChIKey is OWEVCZJORNSBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O8S/c1-24(21,22)23-11-2-3-13(7-11)12(16)8-4-9(14(17)18)6-10(5-8)15(19)20/h4-6,11H,2-3,7H2,1H3.
What are the key properties of [1-(3,5-dinitrobenzoyl)pyrrolidin-3-yl] methanesulfonate?
[1-(3,5-dinitrobenzoyl)pyrrolidin-3-yl] methanesulfonate has a molecular weight of 359.32 g/mol, XLogP of 0.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dinitrobenzoyl)pyrrolidin-3-yl] methanesulfonate is sourced from PubChem (CID 76732378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).