3-(5-bromo-2-nitrophenyl)-1-(3-bromophenyl)prop-2-en-1-one

C15H9Br2NO3 — CID 67164663

IUPAC3-(5-bromo-2-nitrophenyl)-1-(3-bromophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1cc(Br)ccc1[N+](=O)[O-])c1cccc(Br)c1
InChIInChI=1S/C15H9Br2NO3/c16-12-3-1-2-11(9-12)15(19)7-4-10-8-13(17)5-6-14(10)18(20)21/h1-9H
InChIKeyUNXWBXPRQQSGCX-UHFFFAOYSA-N
MW411.05 g/mol
LogP5.02
Rot. Bonds4

About 3-(5-bromo-2-nitrophenyl)-1-(3-bromophenyl)prop-2-en-1-one

3-(5-bromo-2-nitrophenyl)-1-(3-bromophenyl)prop-2-en-1-one (PubChem CID 67164663) has the molecular formula C15H9Br2NO3 and a molecular weight of 411.05 g/mol. Its IUPAC name is 3-(5-bromo-2-nitrophenyl)-1-(3-bromophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(5-bromo-2-nitrophenyl)-1-(3-bromophenyl)prop-2-en-1-one
PubChem CID67164663
Molecular FormulaC15H9Br2NO3
Molecular Weight411.05 g/mol
Exact Mass408.89
IUPAC Name3-(5-bromo-2-nitrophenyl)-1-(3-bromophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1cc(Br)ccc1[N+](=O)[O-])c1cccc(Br)c1
InChIInChI=1S/C15H9Br2NO3/c16-12-3-1-2-11(9-12)15(19)7-4-10-8-13(17)5-6-14(10)18(20)21/h1-9H
InChIKeyUNXWBXPRQQSGCX-UHFFFAOYSA-N
XLogP5.02
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.05
LogP ≤ 55.02
H-Bond Donors ≤ 50
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'}

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Related Compounds

(E)-1-(3-bromophenyl)-3-(2-chloro-5-nitrophenyl)prop-2-en-1-one
CID 19551069
1-(4-bromophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 4811006
3-(3-bromophenyl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one
CID 3291711
(E)-3-(5-chloro-2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 10732055
1-(3-bromophenyl)-3-(3,5-dibromophenyl)prop-2-en-1-one
CID 123139887
methyl 3-[(Z)-3-(5-methoxy-2-nitrophenyl)prop-2-enoyl]benzoate
CID 145358422
(E)-3-(7-bromonaphthalen-2-yl)-1-(3-bromophenyl)prop-2-en-1-one
CID 122677119
5-bromo-2-nitrobenzaldehyde;hydrobromide
CID 175061203
(E)-3-(6-bromo-2-chloroquinolin-3-yl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 73292084
(E)-3-(5-bromo-2-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 9447952
(E)-3-(4-bromo-2-fluorophenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 9447988
(E)-4-(4-bromo-2-nitrophenyl)but-3-en-2-one
CID 114385821

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-nitrophenyl)-1-(3-bromophenyl)prop-2-en-1-one?
The IUPAC name of 3-(5-bromo-2-nitrophenyl)-1-(3-bromophenyl)prop-2-en-1-one (CID 67164663) is 3-(5-bromo-2-nitrophenyl)-1-(3-bromophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(5-bromo-2-nitrophenyl)-1-(3-bromophenyl)prop-2-en-1-one?
The canonical SMILES for 3-(5-bromo-2-nitrophenyl)-1-(3-bromophenyl)prop-2-en-1-one is O=C(C=Cc1cc(Br)ccc1[N+](=O)[O-])c1cccc(Br)c1.
What is the InChIKey of 3-(5-bromo-2-nitrophenyl)-1-(3-bromophenyl)prop-2-en-1-one?
The InChIKey is UNXWBXPRQQSGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Br2NO3/c16-12-3-1-2-11(9-12)15(19)7-4-10-8-13(17)5-6-14(10)18(20)21/h1-9H.
What are the key properties of 3-(5-bromo-2-nitrophenyl)-1-(3-bromophenyl)prop-2-en-1-one?
3-(5-bromo-2-nitrophenyl)-1-(3-bromophenyl)prop-2-en-1-one has a molecular weight of 411.05 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-nitrophenyl)-1-(3-bromophenyl)prop-2-en-1-one is sourced from PubChem (CID 67164663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).