1-(4-bromophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one

C15H10BrNO4 — CID 4815851

IUPAC1-(4-bromophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(O)c([N+](=O)[O-])c1)c1ccc(Br)cc1
InChIInChI=1S/C15H10BrNO4/c16-12-5-3-11(4-6-12)14(18)7-1-10-2-8-15(19)13(9-10)17(20)21/h1-9,19H
InChIKeyZJMAWLZHFNBIRR-UHFFFAOYSA-N
MW348.15 g/mol
LogP3.96
Rot. Bonds4

About 1-(4-bromophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one

1-(4-bromophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one (PubChem CID 4815851) has the molecular formula C15H10BrNO4 and a molecular weight of 348.15 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
PubChem CID4815851
Molecular FormulaC15H10BrNO4
Molecular Weight348.15 g/mol
Exact Mass346.98
IUPAC Name1-(4-bromophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(O)c([N+](=O)[O-])c1)c1ccc(Br)cc1
InChIInChI=1S/C15H10BrNO4/c16-12-5-3-11(4-6-12)14(18)7-1-10-2-8-15(19)13(9-10)17(20)21/h1-9,19H
InChIKeyZJMAWLZHFNBIRR-UHFFFAOYSA-N
XLogP3.96
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.15
LogP ≤ 53.96
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

3-(4-hydroxy-3-nitrophenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 78574200
(E)-3-(4-hydroxy-3-nitrophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 6214615
(E)-3-(3-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one
CID 59917054
(1E,6E)-1-(4-hydroxy-3-nitrophenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554736
1-(4-bromophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 4811006
(E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860351
4-[(E)-3-(4-iodophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 7528824
1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
CID 76878234
2-nitro-4-[(E)-prop-1-enyl]phenol
CID 163947820
(E)-3-(4-ethyl-3-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 7946272
1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
CID 68542482
(E)-3-(4-hydroxy-3-nitrophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 9040214

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one (CID 4815851) is 1-(4-bromophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one is O=C(C=Cc1ccc(O)c([N+](=O)[O-])c1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one?
The InChIKey is ZJMAWLZHFNBIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO4/c16-12-5-3-11(4-6-12)14(18)7-1-10-2-8-15(19)13(9-10)17(20)21/h1-9,19H.
What are the key properties of 1-(4-bromophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one?
1-(4-bromophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one has a molecular weight of 348.15 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 4815851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).