1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone

C13H16N2O4 — CID 104613541

IUPAC1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(N2CCCC2CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-9(17)12-7-10(4-5-13(12)15(18)19)14-6-2-3-11(14)8-16/h4-5,7,11,16H,2-3,6,8H2,1H3
InChIKeyRRXJMGHTERMIPW-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.76
Rot. Bonds4

About 1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone

1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone (PubChem CID 104613541) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
PubChem CID104613541
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(N2CCCC2CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-9(17)12-7-10(4-5-13(12)15(18)19)14-6-2-3-11(14)8-16/h4-5,7,11,16H,2-3,6,8H2,1H3
InChIKeyRRXJMGHTERMIPW-UHFFFAOYSA-N
XLogP1.76
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.76
H-Bond Donors ≤ 51
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

[(2S)-1-(3-amino-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 69218686
[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 133401297
5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrobenzonitrile
CID 115349382
1-[5-[4-(hydroxymethyl)piperidin-1-yl]-2-nitrophenyl]ethanone
CID 104613497
[1-(3-amino-4-nitrophenyl)azepan-2-yl]methanol
CID 106751882
1-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrophenyl]ethanone
CID 104613698
[1-(3-ethoxy-4-nitrophenyl)azepan-2-yl]methanol
CID 116636995
1-[5-(2,5-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104613666
1-[2-[2-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 62873749
1-[5-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-nitrophenyl]ethanone
CID 104613687
[5-(2-benzylpyrrolidin-1-yl)-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133334064
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-nitrobenzoic acid
CID 65320737

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone?
The IUPAC name of 1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone (CID 104613541) is 1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone is CC(=O)c1cc(N2CCCC2CO)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone?
The InChIKey is RRXJMGHTERMIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-9(17)12-7-10(4-5-13(12)15(18)19)14-6-2-3-11(14)8-16/h4-5,7,11,16H,2-3,6,8H2,1H3.
What are the key properties of 1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone?
1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone has a molecular weight of 264.28 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone is sourced from PubChem (CID 104613541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).