ethyl (Z)-3-nitro-3-phenylprop-2-enoate

C11H11NO4 — CID 11253004

IUPACethyl (Z)-3-nitro-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(/c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H11NO4/c1-2-16-11(13)8-10(12(14)15)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8-
InChIKeyAQYUKJJXFJAXIT-NTMALXAHSA-N
MW221.21 g/mol
LogP1.87
Rot. Bonds4

About ethyl (Z)-3-nitro-3-phenylprop-2-enoate

ethyl (Z)-3-nitro-3-phenylprop-2-enoate (PubChem CID 11253004) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is ethyl (Z)-3-nitro-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-nitro-3-phenylprop-2-enoate
PubChem CID11253004
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Nameethyl (Z)-3-nitro-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(/c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H11NO4/c1-2-16-11(13)8-10(12(14)15)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8-
InChIKeyAQYUKJJXFJAXIT-NTMALXAHSA-N
XLogP1.87
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (Z)-3-nitro-3-phenylprop-2-enoate 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 ethyl (Z)-3-nitro-3-phenylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-nitro-3-phenylprop-2-enoate (CID 11253004) is ethyl (Z)-3-nitro-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-nitro-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-nitro-3-phenylprop-2-enoate is CCOC(=O)/C=C(/c1ccccc1)[N+](=O)[O-].
What is the InChIKey of ethyl (Z)-3-nitro-3-phenylprop-2-enoate?
The InChIKey is AQYUKJJXFJAXIT-NTMALXAHSA-N. The full InChI is InChI=1S/C11H11NO4/c1-2-16-11(13)8-10(12(14)15)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8-.
What are the key properties of ethyl (Z)-3-nitro-3-phenylprop-2-enoate?
ethyl (Z)-3-nitro-3-phenylprop-2-enoate has a molecular weight of 221.21 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-nitro-3-phenylprop-2-enoate is sourced from PubChem (CID 11253004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).