[3-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone

C12H14N2O5 — CID 103874601

IUPAC[3-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1O)N1CCC(CO)C1
InChIInChI=1S/C12H14N2O5/c15-7-8-4-5-13(6-8)12(17)9-2-1-3-10(11(9)16)14(18)19/h1-3,8,15-16H,4-7H2
InChIKeyWEFWFHTYILZZEV-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.75
Rot. Bonds3

About [3-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone

[3-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone (PubChem CID 103874601) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is [3-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone
PubChem CID103874601
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name[3-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1O)N1CCC(CO)C1
InChIInChI=1S/C12H14N2O5/c15-7-8-4-5-13(6-8)12(17)9-2-1-3-10(11(9)16)14(18)19/h1-3,8,15-16H,4-7H2
InChIKeyWEFWFHTYILZZEV-UHFFFAOYSA-N
XLogP0.75
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.75
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-ethylpiperidin-1-yl)-(2-hydroxy-3-nitrophenyl)methanone
CID 103746374
(2-hydroxy-3-nitrophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103800253
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone
CID 115746394
(2-hydroxy-3-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 103746323
[3-(aminomethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone
CID 55030749
[3-(aminomethyl)pyrrolidin-1-yl]-(2-amino-3-nitrophenyl)methanone
CID 119484634
[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone
CID 97235750
[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 81469493
[3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 62370606
1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-3-nitrophenyl)ethanone
CID 99850697
(2-hydroxy-3-methylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43403219
(2-bromophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62348185

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone?
The IUPAC name of [3-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone (CID 103874601) is [3-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone.
What is the SMILES notation for [3-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone?
The canonical SMILES for [3-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1O)N1CCC(CO)C1.
What is the InChIKey of [3-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone?
The InChIKey is WEFWFHTYILZZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c15-7-8-4-5-13(6-8)12(17)9-2-1-3-10(11(9)16)14(18)19/h1-3,8,15-16H,4-7H2.
What are the key properties of [3-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone?
[3-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone has a molecular weight of 266.25 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone is sourced from PubChem (CID 103874601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).