(E)-3-(3,4-dihydroxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one

C15H11NO5 — CID 14977362

IUPAC(E)-3-(3,4-dihydroxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)c(O)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11NO5/c17-13(11-3-5-12(6-4-11)16(20)21)7-1-10-2-8-14(18)15(19)9-10/h1-9,18-19H/b7-1+
InChIKeyRLTLXMGEFXLIFE-LREOWRDNSA-N
MW285.26 g/mol
LogP2.90
Rot. Bonds4

About (E)-3-(3,4-dihydroxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one

(E)-3-(3,4-dihydroxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 14977362) has the molecular formula C15H11NO5 and a molecular weight of 285.26 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
PubChem CID14977362
Molecular FormulaC15H11NO5
Molecular Weight285.26 g/mol
Exact Mass285.06
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)c(O)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11NO5/c17-13(11-3-5-12(6-4-11)16(20)21)7-1-10-2-8-14(18)15(19)9-10/h1-9,18-19H/b7-1+
InChIKeyRLTLXMGEFXLIFE-LREOWRDNSA-N
XLogP2.90
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one (CID 14977362) is (E)-3-(3,4-dihydroxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(O)c(O)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is RLTLXMGEFXLIFE-LREOWRDNSA-N. The full InChI is InChI=1S/C15H11NO5/c17-13(11-3-5-12(6-4-11)16(20)21)7-1-10-2-8-14(18)15(19)9-10/h1-9,18-19H/b7-1+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one?
(E)-3-(3,4-dihydroxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 285.26 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 14977362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).