4-bromo-2-nitro-1-[(E)-3-phenylprop-2-enoxy]benzene

C15H12BrNO3 — CID 63462553

IUPAC4-bromo-2-nitro-1-[(E)-3-phenylprop-2-enoxy]benzene
SMILESO=[N+]([O-])c1cc(Br)ccc1OC/C=C/c1ccccc1
InChIInChI=1S/C15H12BrNO3/c16-13-8-9-15(14(11-13)17(18)19)20-10-4-7-12-5-2-1-3-6-12/h1-9,11H,10H2/b7-4+
InChIKeyWPLBKUNOSWDAJJ-QPJJXVBHSA-N
MW334.17 g/mol
LogP4.45
Rot. Bonds5

About 4-bromo-2-nitro-1-[(E)-3-phenylprop-2-enoxy]benzene

4-bromo-2-nitro-1-[(E)-3-phenylprop-2-enoxy]benzene (PubChem CID 63462553) has the molecular formula C15H12BrNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is 4-bromo-2-nitro-1-[(E)-3-phenylprop-2-enoxy]benzene.

Molecular Properties

Compound Name4-bromo-2-nitro-1-[(E)-3-phenylprop-2-enoxy]benzene
PubChem CID63462553
Molecular FormulaC15H12BrNO3
Molecular Weight334.17 g/mol
Exact Mass333.00
IUPAC Name4-bromo-2-nitro-1-[(E)-3-phenylprop-2-enoxy]benzene
SMILESO=[N+]([O-])c1cc(Br)ccc1OC/C=C/c1ccccc1
InChIInChI=1S/C15H12BrNO3/c16-13-8-9-15(14(11-13)17(18)19)20-10-4-7-12-5-2-1-3-6-12/h1-9,11H,10H2/b7-4+
InChIKeyWPLBKUNOSWDAJJ-QPJJXVBHSA-N
XLogP4.45
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
1-[3-nitro-4-[(E)-3-phenylprop-2-enoxy]phenyl]cyclopropane-1-carbonitrile
CID 146309855
4-bromo-1-but-3-enoxy-2-nitrobenzene
CID 61374931
4-bromo-2-nitro-1-propoxybenzene
CID 61373992
4-bromo-1-(2,2-dimethoxyethoxy)-2-nitrobenzene
CID 66221494
4-bromo-1-[(3-bromophenyl)methoxy]-2-nitrobenzene
CID 65431310
2-bromo-7-[(E)-3-phenylprop-2-enoxy]naphthalene
CID 132821616
(E)-4-(5-bromo-2-nitrophenoxy)but-2-en-1-ol
CID 56648115
4-bromo-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-nitrobenzene
CID 112695032
(1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanol
CID 102949116
(1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanamine
CID 102947278
3-nitro-5-[(E)-3-phenylprop-2-enoxy]aniline
CID 80865627

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-1-[(E)-3-phenylprop-2-enoxy]benzene?
The IUPAC name of 4-bromo-2-nitro-1-[(E)-3-phenylprop-2-enoxy]benzene (CID 63462553) is 4-bromo-2-nitro-1-[(E)-3-phenylprop-2-enoxy]benzene.
What is the SMILES notation for 4-bromo-2-nitro-1-[(E)-3-phenylprop-2-enoxy]benzene?
The canonical SMILES for 4-bromo-2-nitro-1-[(E)-3-phenylprop-2-enoxy]benzene is O=[N+]([O-])c1cc(Br)ccc1OC/C=C/c1ccccc1.
What is the InChIKey of 4-bromo-2-nitro-1-[(E)-3-phenylprop-2-enoxy]benzene?
The InChIKey is WPLBKUNOSWDAJJ-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H12BrNO3/c16-13-8-9-15(14(11-13)17(18)19)20-10-4-7-12-5-2-1-3-6-12/h1-9,11H,10H2/b7-4+.
What are the key properties of 4-bromo-2-nitro-1-[(E)-3-phenylprop-2-enoxy]benzene?
4-bromo-2-nitro-1-[(E)-3-phenylprop-2-enoxy]benzene has a molecular weight of 334.17 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-nitro-1-[(E)-3-phenylprop-2-enoxy]benzene is sourced from PubChem (CID 63462553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).