(4-nitrophenyl) 3-benzamidopropanoate

C16H14N2O5 — CID 886851

IUPAC(4-nitrophenyl) 3-benzamidopropanoate
SMILESO=C(CCNC(=O)c1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14N2O5/c19-15(23-14-8-6-13(7-9-14)18(21)22)10-11-17-16(20)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,17,20)
InChIKeyGTMTZOHGAIOMMY-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.32
Rot. Bonds6

About (4-nitrophenyl) 3-benzamidopropanoate

(4-nitrophenyl) 3-benzamidopropanoate (PubChem CID 886851) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is (4-nitrophenyl) 3-benzamidopropanoate.

Molecular Properties

Compound Name(4-nitrophenyl) 3-benzamidopropanoate
PubChem CID886851
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name(4-nitrophenyl) 3-benzamidopropanoate
SMILESO=C(CCNC(=O)c1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14N2O5/c19-15(23-14-8-6-13(7-9-14)18(21)22)10-11-17-16(20)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,17,20)
InChIKeyGTMTZOHGAIOMMY-UHFFFAOYSA-N
XLogP2.32
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.32
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 3-benzamidopropanoate?
The IUPAC name of (4-nitrophenyl) 3-benzamidopropanoate (CID 886851) is (4-nitrophenyl) 3-benzamidopropanoate.
What is the SMILES notation for (4-nitrophenyl) 3-benzamidopropanoate?
The canonical SMILES for (4-nitrophenyl) 3-benzamidopropanoate is O=C(CCNC(=O)c1ccccc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 3-benzamidopropanoate?
The InChIKey is GTMTZOHGAIOMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c19-15(23-14-8-6-13(7-9-14)18(21)22)10-11-17-16(20)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,17,20).
What are the key properties of (4-nitrophenyl) 3-benzamidopropanoate?
(4-nitrophenyl) 3-benzamidopropanoate has a molecular weight of 314.30 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 3-benzamidopropanoate is sourced from PubChem (CID 886851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).