1-bromo-2-[(2Z,4Z)-2-bromohepta-2,4,6-trien-3-yl]benzene

C13H12Br2 — CID 177036030

IUPAC1-bromo-2-[(2Z,4Z)-2-bromohepta-2,4,6-trien-3-yl]benzene
SMILESC=C/C=C\C(=C(/C)Br)c1ccccc1Br
InChIInChI=1S/C13H12Br2/c1-3-4-7-11(10(2)14)12-8-5-6-9-13(12)15/h3-9H,1H2,2H3/b7-4-,11-10-
InChIKeyJVFWNOCIDCKAKI-ZDXSPKKTSA-N
MW328.05 g/mol
LogP5.32
Rot. Bonds3

About 1-bromo-2-[(2Z,4Z)-2-bromohepta-2,4,6-trien-3-yl]benzene

1-bromo-2-[(2Z,4Z)-2-bromohepta-2,4,6-trien-3-yl]benzene (PubChem CID 177036030) has the molecular formula C13H12Br2 and a molecular weight of 328.05 g/mol. Its IUPAC name is 1-bromo-2-[(2Z,4Z)-2-bromohepta-2,4,6-trien-3-yl]benzene.

Molecular Properties

Compound Name1-bromo-2-[(2Z,4Z)-2-bromohepta-2,4,6-trien-3-yl]benzene
PubChem CID177036030
Molecular FormulaC13H12Br2
Molecular Weight328.05 g/mol
Exact Mass325.93
IUPAC Name1-bromo-2-[(2Z,4Z)-2-bromohepta-2,4,6-trien-3-yl]benzene
SMILESC=C/C=C\C(=C(/C)Br)c1ccccc1Br
InChIInChI=1S/C13H12Br2/c1-3-4-7-11(10(2)14)12-8-5-6-9-13(12)15/h3-9H,1H2,2H3/b7-4-,11-10-
InChIKeyJVFWNOCIDCKAKI-ZDXSPKKTSA-N
XLogP5.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.05
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[(2Z,4Z)-2-bromohepta-2,4,6-trien-3-yl]benzene?
The IUPAC name of 1-bromo-2-[(2Z,4Z)-2-bromohepta-2,4,6-trien-3-yl]benzene (CID 177036030) is 1-bromo-2-[(2Z,4Z)-2-bromohepta-2,4,6-trien-3-yl]benzene.
What is the SMILES notation for 1-bromo-2-[(2Z,4Z)-2-bromohepta-2,4,6-trien-3-yl]benzene?
The canonical SMILES for 1-bromo-2-[(2Z,4Z)-2-bromohepta-2,4,6-trien-3-yl]benzene is C=C/C=C\C(=C(/C)Br)c1ccccc1Br.
What is the InChIKey of 1-bromo-2-[(2Z,4Z)-2-bromohepta-2,4,6-trien-3-yl]benzene?
The InChIKey is JVFWNOCIDCKAKI-ZDXSPKKTSA-N. The full InChI is InChI=1S/C13H12Br2/c1-3-4-7-11(10(2)14)12-8-5-6-9-13(12)15/h3-9H,1H2,2H3/b7-4-,11-10-.
What are the key properties of 1-bromo-2-[(2Z,4Z)-2-bromohepta-2,4,6-trien-3-yl]benzene?
1-bromo-2-[(2Z,4Z)-2-bromohepta-2,4,6-trien-3-yl]benzene has a molecular weight of 328.05 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(2Z,4Z)-2-bromohepta-2,4,6-trien-3-yl]benzene is sourced from PubChem (CID 177036030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).