1-(4-nitrophenyl)-2-pyrrolidin-1-ylpentan-1-one

C15H20N2O3 — CID 11357862

IUPAC1-(4-nitrophenyl)-2-pyrrolidin-1-ylpentan-1-one
SMILESCCCC(C(=O)c1ccc([N+](=O)[O-])cc1)N1CCCC1
InChIInChI=1S/C15H20N2O3/c1-2-5-14(16-10-3-4-11-16)15(18)12-6-8-13(9-7-12)17(19)20/h6-9,14H,2-5,10-11H2,1H3
InChIKeyNAHZCGQMXZCULW-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.04
Rot. Bonds6

About 1-(4-nitrophenyl)-2-pyrrolidin-1-ylpentan-1-one

1-(4-nitrophenyl)-2-pyrrolidin-1-ylpentan-1-one (PubChem CID 11357862) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2-pyrrolidin-1-ylpentan-1-one.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2-pyrrolidin-1-ylpentan-1-one
PubChem CID11357862
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name1-(4-nitrophenyl)-2-pyrrolidin-1-ylpentan-1-one
SMILESCCCC(C(=O)c1ccc([N+](=O)[O-])cc1)N1CCCC1
InChIInChI=1S/C15H20N2O3/c1-2-5-14(16-10-3-4-11-16)15(18)12-6-8-13(9-7-12)17(19)20/h6-9,14H,2-5,10-11H2,1H3
InChIKeyNAHZCGQMXZCULW-UHFFFAOYSA-N
XLogP3.04
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.04
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-2-pyrrolidin-1-ylpentan-1-one?
The IUPAC name of 1-(4-nitrophenyl)-2-pyrrolidin-1-ylpentan-1-one (CID 11357862) is 1-(4-nitrophenyl)-2-pyrrolidin-1-ylpentan-1-one.
What is the SMILES notation for 1-(4-nitrophenyl)-2-pyrrolidin-1-ylpentan-1-one?
The canonical SMILES for 1-(4-nitrophenyl)-2-pyrrolidin-1-ylpentan-1-one is CCCC(C(=O)c1ccc([N+](=O)[O-])cc1)N1CCCC1.
What is the InChIKey of 1-(4-nitrophenyl)-2-pyrrolidin-1-ylpentan-1-one?
The InChIKey is NAHZCGQMXZCULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-2-5-14(16-10-3-4-11-16)15(18)12-6-8-13(9-7-12)17(19)20/h6-9,14H,2-5,10-11H2,1H3.
What are the key properties of 1-(4-nitrophenyl)-2-pyrrolidin-1-ylpentan-1-one?
1-(4-nitrophenyl)-2-pyrrolidin-1-ylpentan-1-one has a molecular weight of 276.34 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2-pyrrolidin-1-ylpentan-1-one is sourced from PubChem (CID 11357862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).