[2-(4-nitrophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate

C17H14N4O5 — CID 1424762

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate
SMILESO=C(CCn1nnc2ccccc21)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N4O5/c22-16(12-5-7-13(8-6-12)21(24)25)11-26-17(23)9-10-20-15-4-2-1-3-14(15)18-19-20/h1-8H,9-11H2
InChIKeySFAGLVNNSWJJMX-UHFFFAOYSA-N
MW354.32 g/mol
LogP2.16
Rot. Bonds7

About [2-(4-nitrophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate

[2-(4-nitrophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate (PubChem CID 1424762) has the molecular formula C17H14N4O5 and a molecular weight of 354.32 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate
PubChem CID1424762
Molecular FormulaC17H14N4O5
Molecular Weight354.32 g/mol
Exact Mass354.10
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate
SMILESO=C(CCn1nnc2ccccc21)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N4O5/c22-16(12-5-7-13(8-6-12)21(24)25)11-26-17(23)9-10-20-15-4-2-1-3-14(15)18-19-20/h1-8H,9-11H2
InChIKeySFAGLVNNSWJJMX-UHFFFAOYSA-N
XLogP2.16
TPSA117.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(4-nitrophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate (CID 1424762) is [2-(4-nitrophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate is O=C(CCn1nnc2ccccc21)OCC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate?
The InChIKey is SFAGLVNNSWJJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O5/c22-16(12-5-7-13(8-6-12)21(24)25)11-26-17(23)9-10-20-15-4-2-1-3-14(15)18-19-20/h1-8H,9-11H2.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate?
[2-(4-nitrophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate has a molecular weight of 354.32 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate is sourced from PubChem (CID 1424762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).