N-(4-nitrophenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide

C14H17N3O4 — CID 2976693

IUPACN-(4-nitrophenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide
SMILESO=C(CCC(=O)N1CCCC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17N3O4/c18-13(7-8-14(19)16-9-1-2-10-16)15-11-3-5-12(6-4-11)17(20)21/h3-6H,1-2,7-10H2,(H,15,18)
InChIKeyDYUWOEYEOMZPFX-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.94
Rot. Bonds5

About N-(4-nitrophenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide

N-(4-nitrophenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide (PubChem CID 2976693) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is N-(4-nitrophenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide
PubChem CID2976693
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC NameN-(4-nitrophenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide
SMILESO=C(CCC(=O)N1CCCC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17N3O4/c18-13(7-8-14(19)16-9-1-2-10-16)15-11-3-5-12(6-4-11)17(20)21/h3-6H,1-2,7-10H2,(H,15,18)
InChIKeyDYUWOEYEOMZPFX-UHFFFAOYSA-N
XLogP1.94
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.94
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 N-(4-nitrophenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide?
The IUPAC name of N-(4-nitrophenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide (CID 2976693) is N-(4-nitrophenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide.
What is the SMILES notation for N-(4-nitrophenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide?
The canonical SMILES for N-(4-nitrophenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide is O=C(CCC(=O)N1CCCC1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(4-nitrophenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide?
The InChIKey is DYUWOEYEOMZPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c18-13(7-8-14(19)16-9-1-2-10-16)15-11-3-5-12(6-4-11)17(20)21/h3-6H,1-2,7-10H2,(H,15,18).
What are the key properties of N-(4-nitrophenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide?
N-(4-nitrophenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide has a molecular weight of 291.31 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide is sourced from PubChem (CID 2976693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).