2-(2-nitrophenoxy)-1-pyrrolidin-1-ylpropan-1-one

C13H16N2O4 — CID 4943757

IUPAC2-(2-nitrophenoxy)-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Oc1ccccc1[N+](=O)[O-])C(=O)N1CCCC1
InChIInChI=1S/C13H16N2O4/c1-10(13(16)14-8-4-5-9-14)19-12-7-3-2-6-11(12)15(17)18/h2-3,6-7,10H,4-5,8-9H2,1H3
InChIKeyNKIPYMRLSOIRDL-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.98
Rot. Bonds4

About 2-(2-nitrophenoxy)-1-pyrrolidin-1-ylpropan-1-one

2-(2-nitrophenoxy)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 4943757) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-(2-nitrophenoxy)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(2-nitrophenoxy)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID4943757
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-(2-nitrophenoxy)-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Oc1ccccc1[N+](=O)[O-])C(=O)N1CCCC1
InChIInChI=1S/C13H16N2O4/c1-10(13(16)14-8-4-5-9-14)19-12-7-3-2-6-11(12)15(17)18/h2-3,6-7,10H,4-5,8-9H2,1H3
InChIKeyNKIPYMRLSOIRDL-UHFFFAOYSA-N
XLogP1.98
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.98
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-(2-nitrophenoxy)-1-[4-[2-(2-nitrophenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981274
3-[4-[2-(2-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile
CID 54788123
(2S)-2-(2-nitrophenoxy)-2-phenyl-1-piperidin-1-ylethanone
CID 7697246
2-[4-(aminomethyl)-2-nitrophenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 43137723
(2S)-2-(2-nitrophenoxy)propanoic acid
CID 841636
(2S)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 7917264
(2R)-2-(2-bromophenoxy)-1-piperidin-1-ylpropan-1-one
CID 28825799
2-[2-[(1S)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylpropan-1-one
CID 78931197
1-(azepan-1-yl)-2-[2-[(1R)-1-hydroxyethyl]phenoxy]propan-1-one
CID 63364988
2-(2-methoxyphenoxy)-1-[4-[2-(2-methoxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981257
(2R)-1-(azepan-1-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one
CID 26564246
2-(2,3-dimethylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 42904169

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenoxy)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-(2-nitrophenoxy)-1-pyrrolidin-1-ylpropan-1-one (CID 4943757) is 2-(2-nitrophenoxy)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-(2-nitrophenoxy)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-(2-nitrophenoxy)-1-pyrrolidin-1-ylpropan-1-one is CC(Oc1ccccc1[N+](=O)[O-])C(=O)N1CCCC1.
What is the InChIKey of 2-(2-nitrophenoxy)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is NKIPYMRLSOIRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-10(13(16)14-8-4-5-9-14)19-12-7-3-2-6-11(12)15(17)18/h2-3,6-7,10H,4-5,8-9H2,1H3.
What are the key properties of 2-(2-nitrophenoxy)-1-pyrrolidin-1-ylpropan-1-one?
2-(2-nitrophenoxy)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 264.28 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenoxy)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 4943757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).