(2-chloro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone

C11H11ClN2O5 — CID 79410094

IUPAC(2-chloro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C11H11ClN2O5/c12-8-2-1-6(14(18)19)3-7(8)11(17)13-4-9(15)10(16)5-13/h1-3,9-10,15-16H,4-5H2/t9-,10+
InChIKeyUUATWQYXIIAPGH-AOOOYVTPSA-N
MW286.67 g/mol
LogP0.43
Rot. Bonds2

About (2-chloro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone

(2-chloro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone (PubChem CID 79410094) has the molecular formula C11H11ClN2O5 and a molecular weight of 286.67 g/mol. Its IUPAC name is (2-chloro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
PubChem CID79410094
Molecular FormulaC11H11ClN2O5
Molecular Weight286.67 g/mol
Exact Mass286.04
IUPAC Name(2-chloro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C11H11ClN2O5/c12-8-2-1-6(14(18)19)3-7(8)11(17)13-4-9(15)10(16)5-13/h1-3,9-10,15-16H,4-5H2/t9-,10+
InChIKeyUUATWQYXIIAPGH-AOOOYVTPSA-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

1-(2-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030602
(2-chloro-5-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 28787276
(2-chloro-5-nitrophenyl)-morpholin-4-ylmethanone
CID 736596
(2-chloro-5-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43581675
(2-chloro-5-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 115686859
1-(2-chloro-5-nitrobenzoyl)piperidine-3-carboxamide
CID 43082274
(2,3-dichloro-5-nitrophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 107191715
(2S,4R)-1-(2-chloro-5-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841965
(2-chloro-5-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81203359
(2-chloro-5-nitrophenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 115667738
(3-chloro-2-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 103915763
(4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671006

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (2-chloro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone (CID 79410094) is (2-chloro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (2-chloro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone is O=C(c1cc([N+](=O)[O-])ccc1Cl)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of (2-chloro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The InChIKey is UUATWQYXIIAPGH-AOOOYVTPSA-N. The full InChI is InChI=1S/C11H11ClN2O5/c12-8-2-1-6(14(18)19)3-7(8)11(17)13-4-9(15)10(16)5-13/h1-3,9-10,15-16H,4-5H2/t9-,10+.
What are the key properties of (2-chloro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone?
(2-chloro-5-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 (2-chloro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 79410094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).