(E)-3-(2-nitrophenyl)-2-phenylprop-2-enoic acid

C15H11NO4 — CID 5466750

IUPAC(E)-3-(2-nitrophenyl)-2-phenylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C15H11NO4/c17-15(18)13(11-6-2-1-3-7-11)10-12-8-4-5-9-14(12)16(19)20/h1-10H,(H,17,18)/b13-10+
InChIKeyYLWQPIVSPODKCB-JLHYYAGUSA-N
MW269.26 g/mol
LogP3.22
Rot. Bonds4

About (E)-3-(2-nitrophenyl)-2-phenylprop-2-enoic acid

(E)-3-(2-nitrophenyl)-2-phenylprop-2-enoic acid (PubChem CID 5466750) has the molecular formula C15H11NO4 and a molecular weight of 269.26 g/mol. Its IUPAC name is (E)-3-(2-nitrophenyl)-2-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-nitrophenyl)-2-phenylprop-2-enoic acid
PubChem CID5466750
Molecular FormulaC15H11NO4
Molecular Weight269.26 g/mol
Exact Mass269.07
IUPAC Name(E)-3-(2-nitrophenyl)-2-phenylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C15H11NO4/c17-15(18)13(11-6-2-1-3-7-11)10-12-8-4-5-9-14(12)16(19)20/h1-10H,(H,17,18)/b13-10+
InChIKeyYLWQPIVSPODKCB-JLHYYAGUSA-N
XLogP3.22
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-nitrophenyl)-2-phenylprop-2-enoic acid?
The IUPAC name of (E)-3-(2-nitrophenyl)-2-phenylprop-2-enoic acid (CID 5466750) is (E)-3-(2-nitrophenyl)-2-phenylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-nitrophenyl)-2-phenylprop-2-enoic acid?
The canonical SMILES for (E)-3-(2-nitrophenyl)-2-phenylprop-2-enoic acid is O=C(O)/C(=C/c1ccccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (E)-3-(2-nitrophenyl)-2-phenylprop-2-enoic acid?
The InChIKey is YLWQPIVSPODKCB-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H11NO4/c17-15(18)13(11-6-2-1-3-7-11)10-12-8-4-5-9-14(12)16(19)20/h1-10H,(H,17,18)/b13-10+.
What are the key properties of (E)-3-(2-nitrophenyl)-2-phenylprop-2-enoic acid?
(E)-3-(2-nitrophenyl)-2-phenylprop-2-enoic acid has a molecular weight of 269.26 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-nitrophenyl)-2-phenylprop-2-enoic acid is sourced from PubChem (CID 5466750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).