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

C11H12N2O5 — CID 106671637

IUPAC(3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CC(O)C(O)C1
InChIInChI=1S/C11H12N2O5/c14-9-5-12(6-10(9)15)11(16)7-2-1-3-8(4-7)13(17)18/h1-4,9-10,14-15H,5-6H2
InChIKeyKMXUAWIVQXMTFC-UHFFFAOYSA-N
MW252.23 g/mol
LogP-0.23
Rot. Bonds2

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

(3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone (PubChem CID 106671637) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is (3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name(3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone
PubChem CID106671637
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name(3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CC(O)C(O)C1
InChIInChI=1S/C11H12N2O5/c14-9-5-12(6-10(9)15)11(16)7-2-1-3-8(4-7)13(17)18/h1-4,9-10,14-15H,5-6H2
InChIKeyKMXUAWIVQXMTFC-UHFFFAOYSA-N
XLogP-0.23
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-0.23
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

(2,6-dimethylmorpholin-4-yl)-(3-nitrophenyl)methanone
CID 2832217
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
[3-(bromomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 80666970
[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(3-nitrophenyl)methanone
CID 102934573
4-(3-nitrobenzoyl)piperazine-1-carbaldehyde
CID 774429
[3-(hydroxymethyl)piperidin-1-yl]-(3-nitrophenyl)methanone
CID 3282129
(4-amino-3-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106673724
(1,1-dioxo-1,3-thiazolidin-3-yl)-(3-nitrophenyl)methanone
CID 118061580
(3-nitrophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608457
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-hydroxyphenyl)methanone
CID 79403646
(2-chloro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79410094
methyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 78919014

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone?
The IUPAC name of (3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone (CID 106671637) is (3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone.
What is the SMILES notation for (3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone?
The canonical SMILES for (3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CC(O)C(O)C1.
What is the InChIKey of (3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone?
The InChIKey is KMXUAWIVQXMTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c14-9-5-12(6-10(9)15)11(16)7-2-1-3-8(4-7)13(17)18/h1-4,9-10,14-15H,5-6H2.
What are the key properties of (3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone?
(3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone has a molecular weight of 252.23 g/mol, XLogP of -0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone is sourced from PubChem (CID 106671637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).