(3-chloro-2-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone

C11H11ClN2O5 — CID 103915763

IUPAC(3-chloro-2-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1[N+](=O)[O-])N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C11H11ClN2O5/c12-7-3-1-2-6(10(7)14(18)19)11(17)13-4-8(15)9(16)5-13/h1-3,8-9,15-16H,4-5H2/t8-,9+
InChIKeyGEPRGRMVZMVGEO-DTORHVGOSA-N
MW286.67 g/mol
LogP0.43
Rot. Bonds2

About (3-chloro-2-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone

(3-chloro-2-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone (PubChem CID 103915763) has the molecular formula C11H11ClN2O5 and a molecular weight of 286.67 g/mol. Its IUPAC name is (3-chloro-2-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-2-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
PubChem CID103915763
Molecular FormulaC11H11ClN2O5
Molecular Weight286.67 g/mol
Exact Mass286.04
IUPAC Name(3-chloro-2-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1[N+](=O)[O-])N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C11H11ClN2O5/c12-7-3-1-2-6(10(7)14(18)19)11(17)13-4-8(15)9(16)5-13/h1-3,8-9,15-16H,4-5H2/t8-,9+
InChIKeyGEPRGRMVZMVGEO-DTORHVGOSA-N
XLogP0.43
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.67
LogP ≤ 50.43
H-Bond Donors ≤ 52
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

(3-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 113331861
(3-amino-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106673811
(3-chloro-2-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115874305
(3-chloro-2-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 79831111
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
(2-chloro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79410094
(3-chloro-2-nitrophenyl)-(3-ethoxypiperidin-1-yl)methanone
CID 79832674
(3-chloro-2-nitrophenyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 79831549
(3-chloro-2-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107392248
(3-chloro-2-nitrophenyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114408693
(4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671006
(3-chloro-2-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 79841343

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (3-chloro-2-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone (CID 103915763) is (3-chloro-2-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-2-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (3-chloro-2-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone is O=C(c1cccc(Cl)c1[N+](=O)[O-])N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of (3-chloro-2-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The InChIKey is GEPRGRMVZMVGEO-DTORHVGOSA-N. The full InChI is InChI=1S/C11H11ClN2O5/c12-7-3-1-2-6(10(7)14(18)19)11(17)13-4-8(15)9(16)5-13/h1-3,8-9,15-16H,4-5H2/t8-,9+.
What are the key properties of (3-chloro-2-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone?
(3-chloro-2-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone has a molecular weight of 286.67 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 103915763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).