N-(2-chloro-5-nitrophenyl)-3-oxo-3-phenylpropanamide

C15H11ClN2O4 — CID 744480

IUPACN-(2-chloro-5-nitrophenyl)-3-oxo-3-phenylpropanamide
SMILESO=C(CC(=O)c1ccccc1)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H11ClN2O4/c16-12-7-6-11(18(21)22)8-13(12)17-15(20)9-14(19)10-4-2-1-3-5-10/h1-8H,9H2,(H,17,20)
InChIKeyZIVNRDKNFPSGPN-UHFFFAOYSA-N
MW318.72 g/mol
LogP3.46
Rot. Bonds5

About N-(2-chloro-5-nitrophenyl)-3-oxo-3-phenylpropanamide

N-(2-chloro-5-nitrophenyl)-3-oxo-3-phenylpropanamide (PubChem CID 744480) has the molecular formula C15H11ClN2O4 and a molecular weight of 318.72 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-3-oxo-3-phenylpropanamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-3-oxo-3-phenylpropanamide
PubChem CID744480
Molecular FormulaC15H11ClN2O4
Molecular Weight318.72 g/mol
Exact Mass318.04
IUPAC NameN-(2-chloro-5-nitrophenyl)-3-oxo-3-phenylpropanamide
SMILESO=C(CC(=O)c1ccccc1)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H11ClN2O4/c16-12-7-6-11(18(21)22)8-13(12)17-15(20)9-14(19)10-4-2-1-3-5-10/h1-8H,9H2,(H,17,20)
InChIKeyZIVNRDKNFPSGPN-UHFFFAOYSA-N
XLogP3.46
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.72
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-(2-chloro-5-nitrophenyl)-3-oxo-3-phenylpropanamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-3-oxo-3-phenylpropanamide (CID 744480) is N-(2-chloro-5-nitrophenyl)-3-oxo-3-phenylpropanamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-3-oxo-3-phenylpropanamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-3-oxo-3-phenylpropanamide is O=C(CC(=O)c1ccccc1)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-3-oxo-3-phenylpropanamide?
The InChIKey is ZIVNRDKNFPSGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O4/c16-12-7-6-11(18(21)22)8-13(12)17-15(20)9-14(19)10-4-2-1-3-5-10/h1-8H,9H2,(H,17,20).
What are the key properties of N-(2-chloro-5-nitrophenyl)-3-oxo-3-phenylpropanamide?
N-(2-chloro-5-nitrophenyl)-3-oxo-3-phenylpropanamide has a molecular weight of 318.72 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-3-oxo-3-phenylpropanamide is sourced from PubChem (CID 744480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).