1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone

C12H14N2O3 — CID 43219354

IUPAC1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O3/c15-12(9-13-6-1-2-7-13)10-4-3-5-11(8-10)14(16)17/h3-5,8H,1-2,6-7,9H2
InChIKeyGJUGBXBZTILBKO-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.87
Rot. Bonds4

About 1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone

1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone (PubChem CID 43219354) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
PubChem CID43219354
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O3/c15-12(9-13-6-1-2-7-13)10-4-3-5-11(8-10)14(16)17/h3-5,8H,1-2,6-7,9H2
InChIKeyGJUGBXBZTILBKO-UHFFFAOYSA-N
XLogP1.87
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1,4-diazepan-1-yl)-1-(3-nitrophenyl)ethanone
CID 62036433
2-(3-hydroxypiperidin-1-yl)-1-(3-nitrophenyl)ethanone
CID 62036971
4-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-2-one
CID 65366431
1-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-5-one
CID 63004144
3-(2-pyrrolidin-1-ylacetyl)benzoic acid
CID 115039403
3-ethyl-1-[2-(3-nitrophenyl)-2-oxoethyl]piperidin-4-one
CID 114509699
2-piperidin-1-ylethyl 3-nitrobenzoate
CID 790139
1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-4-one
CID 62879502
N-(3-nitrophenyl)-2-piperidin-1-ylacetamide
CID 687323
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone (CID 43219354) is 1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone is O=C(CN1CCCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone?
The InChIKey is GJUGBXBZTILBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c15-12(9-13-6-1-2-7-13)10-4-3-5-11(8-10)14(16)17/h3-5,8H,1-2,6-7,9H2.
What are the key properties of 1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone?
1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone has a molecular weight of 234.25 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 43219354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).