2-(3-methoxypyrrolidin-1-yl)-1-(4-nitrophenyl)ethanone

C13H16N2O4 — CID 103535597

IUPAC2-(3-methoxypyrrolidin-1-yl)-1-(4-nitrophenyl)ethanone
SMILESCOC1CCN(CC(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H16N2O4/c1-19-12-6-7-14(8-12)9-13(16)10-2-4-11(5-3-10)15(17)18/h2-5,12H,6-9H2,1H3
InChIKeyCNNLYDSLPXWYEE-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.50
Rot. Bonds5

About 2-(3-methoxypyrrolidin-1-yl)-1-(4-nitrophenyl)ethanone

2-(3-methoxypyrrolidin-1-yl)-1-(4-nitrophenyl)ethanone (PubChem CID 103535597) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-(3-methoxypyrrolidin-1-yl)-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(3-methoxypyrrolidin-1-yl)-1-(4-nitrophenyl)ethanone
PubChem CID103535597
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-(3-methoxypyrrolidin-1-yl)-1-(4-nitrophenyl)ethanone
SMILESCOC1CCN(CC(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H16N2O4/c1-19-12-6-7-14(8-12)9-13(16)10-2-4-11(5-3-10)15(17)18/h2-5,12H,6-9H2,1H3
InChIKeyCNNLYDSLPXWYEE-UHFFFAOYSA-N
XLogP1.50
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.50
H-Bond Donors ≤ 50
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-(4-chlorophenyl)-2-(3-methoxypyrrolidin-1-yl)ethanone
CID 103535548
2-[4-(methoxymethyl)piperidin-1-yl]-1-(4-nitrophenyl)ethanone
CID 63970962
2-[4-(dimethylamino)piperidin-1-yl]-1-(4-nitrophenyl)ethanone
CID 43797267
1-(4-nitrophenyl)-2-(4-propylpiperidin-1-yl)ethanone
CID 62206811
1-(4-bromophenyl)-2-(3-methoxypiperidin-1-yl)ethanone
CID 102960713
2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-nitrophenyl)ethanone
CID 110830160
4-[2-(4-nitrophenyl)-2-oxoethyl]morpholine-2-carbonitrile
CID 79674820
2-(3-methoxypyrrolidin-1-yl)-1-(1H-pyrrol-2-yl)ethanone
CID 103535592
methyl 2-(3-methoxypyrrolidin-1-yl)acetate
CID 103535132
1-[3-(4-nitrophenyl)-3-oxopropyl]piperidine-4-carboxylic acid
CID 93213304
(3-methoxycyclobutyl) 4-nitrobenzoate
CID 118578635
3,4-dimethyl-1-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 79178979

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypyrrolidin-1-yl)-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-(3-methoxypyrrolidin-1-yl)-1-(4-nitrophenyl)ethanone (CID 103535597) is 2-(3-methoxypyrrolidin-1-yl)-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-(3-methoxypyrrolidin-1-yl)-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-(3-methoxypyrrolidin-1-yl)-1-(4-nitrophenyl)ethanone is COC1CCN(CC(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 2-(3-methoxypyrrolidin-1-yl)-1-(4-nitrophenyl)ethanone?
The InChIKey is CNNLYDSLPXWYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-19-12-6-7-14(8-12)9-13(16)10-2-4-11(5-3-10)15(17)18/h2-5,12H,6-9H2,1H3.
What are the key properties of 2-(3-methoxypyrrolidin-1-yl)-1-(4-nitrophenyl)ethanone?
2-(3-methoxypyrrolidin-1-yl)-1-(4-nitrophenyl)ethanone has a molecular weight of 264.28 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypyrrolidin-1-yl)-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 103535597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).