(E)-6-bromo-1-(4-nitrophenyl)hex-2-en-1-one

C12H12BrNO3 — CID 164672599

IUPAC(E)-6-bromo-1-(4-nitrophenyl)hex-2-en-1-one
SMILESO=C(/C=C/CCCBr)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12BrNO3/c13-9-3-1-2-4-12(15)10-5-7-11(8-6-10)14(16)17/h2,4-8H,1,3,9H2/b4-2+
InChIKeyJXLIDNWJJUJFRP-DUXPYHPUSA-N
MW298.14 g/mol
LogP3.51
Rot. Bonds6

About (E)-6-bromo-1-(4-nitrophenyl)hex-2-en-1-one

(E)-6-bromo-1-(4-nitrophenyl)hex-2-en-1-one (PubChem CID 164672599) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is (E)-6-bromo-1-(4-nitrophenyl)hex-2-en-1-one.

Molecular Properties

Compound Name(E)-6-bromo-1-(4-nitrophenyl)hex-2-en-1-one
PubChem CID164672599
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name(E)-6-bromo-1-(4-nitrophenyl)hex-2-en-1-one
SMILESO=C(/C=C/CCCBr)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12BrNO3/c13-9-3-1-2-4-12(15)10-5-7-11(8-6-10)14(16)17/h2,4-8H,1,3,9H2/b4-2+
InChIKeyJXLIDNWJJUJFRP-DUXPYHPUSA-N
XLogP3.51
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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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Related Compounds

(Z)-3-(4-nitroanilino)-1-(4-nitrophenyl)prop-2-en-1-one
CID 164677849
methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 50998306
(E)-4-methyl-4-nitro-1-(4-nitrophenyl)pent-2-en-1-one
CID 134985027
(E)-3-(4-ethyl-3-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 7946272
5-methyl-7-(4-nitrophenyl)-7-oxohept-5-enal
CID 71404076
1-(4-bromobutoxy)-4-nitrobenzene
CID 2063669
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
5-bromo-N-methyl-N-(4-nitrophenyl)pentanamide
CID 107907357
N,N-bis(4-bromobutyl)-4-nitroaniline
CID 91278445
1-[(Z)-1,2-dibromo-2-(4-nitrophenyl)ethenyl]-4-nitrobenzene
CID 10387830
4-nitrobenzoic acid;trimethylsilane
CID 175438853
(E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6297637

Frequently Asked Questions

What is the IUPAC name of (E)-6-bromo-1-(4-nitrophenyl)hex-2-en-1-one?
The IUPAC name of (E)-6-bromo-1-(4-nitrophenyl)hex-2-en-1-one (CID 164672599) is (E)-6-bromo-1-(4-nitrophenyl)hex-2-en-1-one.
What is the SMILES notation for (E)-6-bromo-1-(4-nitrophenyl)hex-2-en-1-one?
The canonical SMILES for (E)-6-bromo-1-(4-nitrophenyl)hex-2-en-1-one is O=C(/C=C/CCCBr)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-6-bromo-1-(4-nitrophenyl)hex-2-en-1-one?
The InChIKey is JXLIDNWJJUJFRP-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H12BrNO3/c13-9-3-1-2-4-12(15)10-5-7-11(8-6-10)14(16)17/h2,4-8H,1,3,9H2/b4-2+.
What are the key properties of (E)-6-bromo-1-(4-nitrophenyl)hex-2-en-1-one?
(E)-6-bromo-1-(4-nitrophenyl)hex-2-en-1-one has a molecular weight of 298.14 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-bromo-1-(4-nitrophenyl)hex-2-en-1-one is sourced from PubChem (CID 164672599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).