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

C15H11NO4 — CID 169226730

IUPAC(E)-3-(2-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1O)c1ccccc1
InChIInChI=1S/C15H11NO4/c17-14(11-4-2-1-3-5-11)9-7-12-6-8-13(16(19)20)10-15(12)18/h1-10,18H/b9-7+
InChIKeyPEXFPRQZRYNSBK-VQHVLOKHSA-N
MW269.26 g/mol
LogP3.20
Rot. Bonds4

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

(E)-3-(2-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one (PubChem CID 169226730) has the molecular formula C15H11NO4 and a molecular weight of 269.26 g/mol. Its IUPAC name is (E)-3-(2-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one
PubChem CID169226730
Molecular FormulaC15H11NO4
Molecular Weight269.26 g/mol
Exact Mass269.07
IUPAC Name(E)-3-(2-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1O)c1ccccc1
InChIInChI=1S/C15H11NO4/c17-14(11-4-2-1-3-5-11)9-7-12-6-8-13(16(19)20)10-15(12)18/h1-10,18H/b9-7+
InChIKeyPEXFPRQZRYNSBK-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-(2-chloro-5-nitrophenyl)-1-phenylprop-2-en-1-one
CID 5349234
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
3-(2-hydroxy-4-methylphenyl)-1-phenylprop-2-en-1-one
CID 67082787
5-nitro-2-(2-nitroethenyl)phenol
CID 131538239
(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 122399973
(E)-1-phenyl-3-(2,4,5-trihydroxyphenyl)prop-2-en-1-one
CID 146448432
(E)-3-(3-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one
CID 59917054
3-[4-(dimethylamino)-2-hydroxyphenyl]-1-phenylprop-2-en-1-one
CID 172832773
3-(2-hydroxy-4-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 67082878
3-(2-hydroxy-3-nitrophenyl)-1-phenylprop-2-en-1-one
CID 71324009
3-[2-hydroxy-4-[3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]prop-2-enoic acid
CID 70138823
(E)-3-(4-nitro-2-phenylphenyl)prop-2-enoic acid
CID 68978009

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(2-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one (CID 169226730) is (E)-3-(2-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(2-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])cc1O)c1ccccc1.
What is the InChIKey of (E)-3-(2-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one?
The InChIKey is PEXFPRQZRYNSBK-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H11NO4/c17-14(11-4-2-1-3-5-11)9-7-12-6-8-13(16(19)20)10-15(12)18/h1-10,18H/b9-7+.
What are the key properties of (E)-3-(2-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one?
(E)-3-(2-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-(2-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 169226730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).