(E)-3-(3-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one

C15H11NO4 — CID 59917054

IUPAC(E)-3-(3-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])c(O)c1)c1ccccc1
InChIInChI=1S/C15H11NO4/c17-14(12-4-2-1-3-5-12)9-7-11-6-8-13(16(19)20)15(18)10-11/h1-10,18H/b9-7+
InChIKeyQXKMNAAWXOUFQQ-VQHVLOKHSA-N
MW269.26 g/mol
LogP3.20
Rot. Bonds4

About (E)-3-(3-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one

(E)-3-(3-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one (PubChem CID 59917054) has the molecular formula C15H11NO4 and a molecular weight of 269.26 g/mol. Its IUPAC name is (E)-3-(3-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one
PubChem CID59917054
Molecular FormulaC15H11NO4
Molecular Weight269.26 g/mol
Exact Mass269.07
IUPAC Name(E)-3-(3-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])c(O)c1)c1ccccc1
InChIInChI=1S/C15H11NO4/c17-14(12-4-2-1-3-5-12)9-7-11-6-8-13(16(19)20)15(18)10-11/h1-10,18H/b9-7+
InChIKeyQXKMNAAWXOUFQQ-VQHVLOKHSA-N
XLogP3.20
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 53.20
H-Bond Donors ≤ 51
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'}

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Related Compounds

(E)-3-(3-hydroxy-4-nitrophenyl)prop-2-enamide
CID 21184793
3-(4-hydroxy-3-nitrophenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 78574200
(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 122399973
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
1-(4-bromophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
CID 4815851
(E)-3-(5-chloro-2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 10732055
3-(2-hydroxy-3-nitrophenyl)-1-phenylprop-2-en-1-one
CID 71324009
(E)-3-(3-bromo-4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 24827798
(E)-3-(2-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one
CID 169226730
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
(E)-3-(4-hydroxy-3-nitrophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 6214615
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 18990388

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(3-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one (CID 59917054) is (E)-3-(3-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(3-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])c(O)c1)c1ccccc1.
What is the InChIKey of (E)-3-(3-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one?
The InChIKey is QXKMNAAWXOUFQQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H11NO4/c17-14(12-4-2-1-3-5-12)9-7-11-6-8-13(16(19)20)15(18)10-11/h1-10,18H/b9-7+.
What are the key properties of (E)-3-(3-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one?
(E)-3-(3-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one has a molecular weight of 269.26 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 59917054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).