1-(4-nitrophenyl)-2-pyrrolidin-3-ylpropan-1-one

C13H16N2O3 — CID 140980833

IUPAC1-(4-nitrophenyl)-2-pyrrolidin-3-ylpropan-1-one
SMILESCC(C(=O)c1ccc([N+](=O)[O-])cc1)C1CCNC1
InChIInChI=1S/C13H16N2O3/c1-9(11-6-7-14-8-11)13(16)10-2-4-12(5-3-10)15(17)18/h2-5,9,11,14H,6-8H2,1H3
InChIKeyVNYGTSPMTCPIJR-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.02
Rot. Bonds4

About 1-(4-nitrophenyl)-2-pyrrolidin-3-ylpropan-1-one

1-(4-nitrophenyl)-2-pyrrolidin-3-ylpropan-1-one (PubChem CID 140980833) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2-pyrrolidin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2-pyrrolidin-3-ylpropan-1-one
PubChem CID140980833
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-(4-nitrophenyl)-2-pyrrolidin-3-ylpropan-1-one
SMILESCC(C(=O)c1ccc([N+](=O)[O-])cc1)C1CCNC1
InChIInChI=1S/C13H16N2O3/c1-9(11-6-7-14-8-11)13(16)10-2-4-12(5-3-10)15(17)18/h2-5,9,11,14H,6-8H2,1H3
InChIKeyVNYGTSPMTCPIJR-UHFFFAOYSA-N
XLogP2.02
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.02
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-2-pyrrolidin-3-ylpropan-1-one?
The IUPAC name of 1-(4-nitrophenyl)-2-pyrrolidin-3-ylpropan-1-one (CID 140980833) is 1-(4-nitrophenyl)-2-pyrrolidin-3-ylpropan-1-one.
What is the SMILES notation for 1-(4-nitrophenyl)-2-pyrrolidin-3-ylpropan-1-one?
The canonical SMILES for 1-(4-nitrophenyl)-2-pyrrolidin-3-ylpropan-1-one is CC(C(=O)c1ccc([N+](=O)[O-])cc1)C1CCNC1.
What is the InChIKey of 1-(4-nitrophenyl)-2-pyrrolidin-3-ylpropan-1-one?
The InChIKey is VNYGTSPMTCPIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9(11-6-7-14-8-11)13(16)10-2-4-12(5-3-10)15(17)18/h2-5,9,11,14H,6-8H2,1H3.
What are the key properties of 1-(4-nitrophenyl)-2-pyrrolidin-3-ylpropan-1-one?
1-(4-nitrophenyl)-2-pyrrolidin-3-ylpropan-1-one has a molecular weight of 248.28 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2-pyrrolidin-3-ylpropan-1-one is sourced from PubChem (CID 140980833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).