(4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone

C11H11ClN2O5 — CID 106671006

IUPAC(4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
SMILESO=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CC(O)C(O)C1
InChIInChI=1S/C11H11ClN2O5/c12-6-1-2-7(8(3-6)14(18)19)11(17)13-4-9(15)10(16)5-13/h1-3,9-10,15-16H,4-5H2
InChIKeyREBIBGXALINCOL-UHFFFAOYSA-N
MW286.67 g/mol
LogP0.43
Rot. Bonds2

About (4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone

(4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone (PubChem CID 106671006) has the molecular formula C11H11ClN2O5 and a molecular weight of 286.67 g/mol. Its IUPAC name is (4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
PubChem CID106671006
Molecular FormulaC11H11ClN2O5
Molecular Weight286.67 g/mol
Exact Mass286.04
IUPAC Name(4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
SMILESO=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CC(O)C(O)C1
InChIInChI=1S/C11H11ClN2O5/c12-6-1-2-7(8(3-6)14(18)19)11(17)13-4-9(15)10(16)5-13/h1-3,9-10,15-16H,4-5H2
InChIKeyREBIBGXALINCOL-UHFFFAOYSA-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

(4-chloro-2-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 43391684
(4-chloro-2-nitrophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224582
2-[1-(4-chloro-2-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116681149
(4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone
CID 874551
[(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride
CID 119934218
(3-amino-5-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
CID 79992842
[4-(4-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(4-chloro-2-nitrophenyl)methanone
CID 4601301
(4-chloro-2-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427493
(3-bromopiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
CID 80661359
(4-chloro-2-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400657
(4-chloro-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 60579796
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The IUPAC name of (4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone (CID 106671006) is (4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for (4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for (4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone is O=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CC(O)C(O)C1.
What is the InChIKey of (4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The InChIKey is REBIBGXALINCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O5/c12-6-1-2-7(8(3-6)14(18)19)11(17)13-4-9(15)10(16)5-13/h1-3,9-10,15-16H,4-5H2.
What are the key properties of (4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
(4-chloro-2-nitrophenyl)-(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 (4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 106671006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).