1-[(E)-1-bromo-4-phenylbut-3-enyl]-3-nitrobenzene

C16H14BrNO2 — CID 11573494

IUPAC1-[(E)-1-bromo-4-phenylbut-3-enyl]-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(C(Br)C/C=C/c2ccccc2)c1
InChIInChI=1S/C16H14BrNO2/c17-16(11-4-8-13-6-2-1-3-7-13)14-9-5-10-15(12-14)18(19)20/h1-10,12,16H,11H2/b8-4+
InChIKeyFBYXBEYFMIAGLZ-XBXARRHUSA-N
MW332.20 g/mol
LogP5.13
Rot. Bonds5

About 1-[(E)-1-bromo-4-phenylbut-3-enyl]-3-nitrobenzene

1-[(E)-1-bromo-4-phenylbut-3-enyl]-3-nitrobenzene (PubChem CID 11573494) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is 1-[(E)-1-bromo-4-phenylbut-3-enyl]-3-nitrobenzene.

Molecular Properties

Compound Name1-[(E)-1-bromo-4-phenylbut-3-enyl]-3-nitrobenzene
PubChem CID11573494
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Name1-[(E)-1-bromo-4-phenylbut-3-enyl]-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(C(Br)C/C=C/c2ccccc2)c1
InChIInChI=1S/C16H14BrNO2/c17-16(11-4-8-13-6-2-1-3-7-13)14-9-5-10-15(12-14)18(19)20/h1-10,12,16H,11H2/b8-4+
InChIKeyFBYXBEYFMIAGLZ-XBXARRHUSA-N
XLogP5.13
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.20
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(E)-1-bromo-4-phenylbut-3-enyl]-3-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-nitro-3-[1-[1-(3-nitrophenyl)-3-phenylprop-2-enyl]sulfonyl-3-phenylprop-2-enyl]benzene
CID 173069313
3-(3-nitrophenyl)prop-2-en-1-ol
CID 53401716
1-nitro-3-[(Z)-3-phenylprop-1-enyl]benzene
CID 56955352
3-nitro-N,N-bis[(E)-3-phenylprop-2-enyl]aniline
CID 11624890
1-nitro-3-(2-nitro-1-phenylethyl)benzene
CID 3919494
(E)-3-(3-nitrophenyl)prop-2-en-1-amine
CID 19966844
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
methyl (E)-2-(3-nitrophenyl)-3-oxo-5-phenylpent-4-enoate
CID 70633561
3-bromo-2-(3-nitrophenyl)propanal
CID 174429103
(2R,3S)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid
CID 11175622
(2S,3R)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid
CID 12022658

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-bromo-4-phenylbut-3-enyl]-3-nitrobenzene?
The IUPAC name of 1-[(E)-1-bromo-4-phenylbut-3-enyl]-3-nitrobenzene (CID 11573494) is 1-[(E)-1-bromo-4-phenylbut-3-enyl]-3-nitrobenzene.
What is the SMILES notation for 1-[(E)-1-bromo-4-phenylbut-3-enyl]-3-nitrobenzene?
The canonical SMILES for 1-[(E)-1-bromo-4-phenylbut-3-enyl]-3-nitrobenzene is O=[N+]([O-])c1cccc(C(Br)C/C=C/c2ccccc2)c1.
What is the InChIKey of 1-[(E)-1-bromo-4-phenylbut-3-enyl]-3-nitrobenzene?
The InChIKey is FBYXBEYFMIAGLZ-XBXARRHUSA-N. The full InChI is InChI=1S/C16H14BrNO2/c17-16(11-4-8-13-6-2-1-3-7-13)14-9-5-10-15(12-14)18(19)20/h1-10,12,16H,11H2/b8-4+.
What are the key properties of 1-[(E)-1-bromo-4-phenylbut-3-enyl]-3-nitrobenzene?
1-[(E)-1-bromo-4-phenylbut-3-enyl]-3-nitrobenzene has a molecular weight of 332.20 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-bromo-4-phenylbut-3-enyl]-3-nitrobenzene is sourced from PubChem (CID 11573494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).