3-(4-nitrophenyl)-N-[(3S)-2-oxooxolan-3-yl]propanamide

C13H14N2O5 — CID 44581279

IUPAC3-(4-nitrophenyl)-N-[(3S)-2-oxooxolan-3-yl]propanamide
SMILESO=C(CCc1ccc([N+](=O)[O-])cc1)N[C@H]1CCOC1=O
InChIInChI=1S/C13H14N2O5/c16-12(14-11-7-8-20-13(11)17)6-3-9-1-4-10(5-2-9)15(18)19/h1-2,4-5,11H,3,6-8H2,(H,14,16)/t11-/m0/s1
InChIKeyZDLUJCXPYPMMQL-NSHDSACASA-N
MW278.26 g/mol
LogP0.96
Rot. Bonds5

About 3-(4-nitrophenyl)-N-[(3S)-2-oxooxolan-3-yl]propanamide

3-(4-nitrophenyl)-N-[(3S)-2-oxooxolan-3-yl]propanamide (PubChem CID 44581279) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-N-[(3S)-2-oxooxolan-3-yl]propanamide.

Molecular Properties

Compound Name3-(4-nitrophenyl)-N-[(3S)-2-oxooxolan-3-yl]propanamide
PubChem CID44581279
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name3-(4-nitrophenyl)-N-[(3S)-2-oxooxolan-3-yl]propanamide
SMILESO=C(CCc1ccc([N+](=O)[O-])cc1)N[C@H]1CCOC1=O
InChIInChI=1S/C13H14N2O5/c16-12(14-11-7-8-20-13(11)17)6-3-9-1-4-10(5-2-9)15(18)19/h1-2,4-5,11H,3,6-8H2,(H,14,16)/t11-/m0/s1
InChIKeyZDLUJCXPYPMMQL-NSHDSACASA-N
XLogP0.96
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 50.96
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-N-[(3S)-2-oxooxolan-3-yl]propanamide?
The IUPAC name of 3-(4-nitrophenyl)-N-[(3S)-2-oxooxolan-3-yl]propanamide (CID 44581279) is 3-(4-nitrophenyl)-N-[(3S)-2-oxooxolan-3-yl]propanamide.
What is the SMILES notation for 3-(4-nitrophenyl)-N-[(3S)-2-oxooxolan-3-yl]propanamide?
The canonical SMILES for 3-(4-nitrophenyl)-N-[(3S)-2-oxooxolan-3-yl]propanamide is O=C(CCc1ccc([N+](=O)[O-])cc1)N[C@H]1CCOC1=O.
What is the InChIKey of 3-(4-nitrophenyl)-N-[(3S)-2-oxooxolan-3-yl]propanamide?
The InChIKey is ZDLUJCXPYPMMQL-NSHDSACASA-N. The full InChI is InChI=1S/C13H14N2O5/c16-12(14-11-7-8-20-13(11)17)6-3-9-1-4-10(5-2-9)15(18)19/h1-2,4-5,11H,3,6-8H2,(H,14,16)/t11-/m0/s1.
What are the key properties of 3-(4-nitrophenyl)-N-[(3S)-2-oxooxolan-3-yl]propanamide?
3-(4-nitrophenyl)-N-[(3S)-2-oxooxolan-3-yl]propanamide has a molecular weight of 278.26 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-N-[(3S)-2-oxooxolan-3-yl]propanamide is sourced from PubChem (CID 44581279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).