1-[2-(3-methoxypyrrolidin-1-yl)-5-nitrophenyl]ethanone

C13H16N2O4 — CID 103534380

IUPAC1-[2-(3-methoxypyrrolidin-1-yl)-5-nitrophenyl]ethanone
SMILESCOC1CCN(c2ccc([N+](=O)[O-])cc2C(C)=O)C1
InChIInChI=1S/C13H16N2O4/c1-9(16)12-7-10(15(17)18)3-4-13(12)14-6-5-11(8-14)19-2/h3-4,7,11H,5-6,8H2,1-2H3
InChIKeyNKLXDYMLBLXMGM-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.02
Rot. Bonds4

About 1-[2-(3-methoxypyrrolidin-1-yl)-5-nitrophenyl]ethanone

1-[2-(3-methoxypyrrolidin-1-yl)-5-nitrophenyl]ethanone (PubChem CID 103534380) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-[2-(3-methoxypyrrolidin-1-yl)-5-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[2-(3-methoxypyrrolidin-1-yl)-5-nitrophenyl]ethanone
PubChem CID103534380
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name1-[2-(3-methoxypyrrolidin-1-yl)-5-nitrophenyl]ethanone
SMILESCOC1CCN(c2ccc([N+](=O)[O-])cc2C(C)=O)C1
InChIInChI=1S/C13H16N2O4/c1-9(16)12-7-10(15(17)18)3-4-13(12)14-6-5-11(8-14)19-2/h3-4,7,11H,5-6,8H2,1-2H3
InChIKeyNKLXDYMLBLXMGM-UHFFFAOYSA-N
XLogP2.02
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 62873398
1-[2-[4-(methoxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 63973481
(E)-3-[4-(3-methoxypyrrolidin-1-yl)-3-nitrophenyl]prop-2-enoic acid
CID 103536012
1-(2-chloro-4-nitrophenyl)-3-methoxypiperidine
CID 174760958
2-(4-methoxycarbonylpiperidin-1-yl)-5-nitrobenzoic acid
CID 91687161
1-(2-chloro-4-nitrophenyl)-4-methoxypiperidine
CID 175290845
(2-fluoro-5-nitrophenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103532712
1-[5-fluoro-2-(4-methoxypiperidin-1-yl)phenyl]ethanone
CID 43216546
N-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide
CID 86879051
2-[3-(methylaminomethyl)pyrrolidin-1-yl]-5-nitrobenzamide
CID 63267846
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzoic acid
CID 26597780
1-(2-carbamoyl-4-nitrophenyl)piperidine-4-carboxylic acid
CID 24701679

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxypyrrolidin-1-yl)-5-nitrophenyl]ethanone?
The IUPAC name of 1-[2-(3-methoxypyrrolidin-1-yl)-5-nitrophenyl]ethanone (CID 103534380) is 1-[2-(3-methoxypyrrolidin-1-yl)-5-nitrophenyl]ethanone.
What is the SMILES notation for 1-[2-(3-methoxypyrrolidin-1-yl)-5-nitrophenyl]ethanone?
The canonical SMILES for 1-[2-(3-methoxypyrrolidin-1-yl)-5-nitrophenyl]ethanone is COC1CCN(c2ccc([N+](=O)[O-])cc2C(C)=O)C1.
What is the InChIKey of 1-[2-(3-methoxypyrrolidin-1-yl)-5-nitrophenyl]ethanone?
The InChIKey is NKLXDYMLBLXMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-9(16)12-7-10(15(17)18)3-4-13(12)14-6-5-11(8-14)19-2/h3-4,7,11H,5-6,8H2,1-2H3.
What are the key properties of 1-[2-(3-methoxypyrrolidin-1-yl)-5-nitrophenyl]ethanone?
1-[2-(3-methoxypyrrolidin-1-yl)-5-nitrophenyl]ethanone has a molecular weight of 264.28 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxypyrrolidin-1-yl)-5-nitrophenyl]ethanone is sourced from PubChem (CID 103534380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).