(3E,5E)-3-(bromomethyl)-6-nitrohepta-1,3,5-triene

C8H10BrNO2 — CID 87160514

IUPAC(3E,5E)-3-(bromomethyl)-6-nitrohepta-1,3,5-triene
SMILESC=C/C(=C\C=C(/C)[N+](=O)[O-])CBr
InChIInChI=1S/C8H10BrNO2/c1-3-8(6-9)5-4-7(2)10(11)12/h3-5H,1,6H2,2H3/b7-4+,8-5+
InChIKeyZDUFWJDHBUKWIP-NSLJXJERSA-N
MW232.08 g/mol
LogP2.67
Rot. Bonds4

About (3E,5E)-3-(bromomethyl)-6-nitrohepta-1,3,5-triene

(3E,5E)-3-(bromomethyl)-6-nitrohepta-1,3,5-triene (PubChem CID 87160514) has the molecular formula C8H10BrNO2 and a molecular weight of 232.08 g/mol. Its IUPAC name is (3E,5E)-3-(bromomethyl)-6-nitrohepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5E)-3-(bromomethyl)-6-nitrohepta-1,3,5-triene
PubChem CID87160514
Molecular FormulaC8H10BrNO2
Molecular Weight232.08 g/mol
Exact Mass230.99
IUPAC Name(3E,5E)-3-(bromomethyl)-6-nitrohepta-1,3,5-triene
SMILESC=C/C(=C\C=C(/C)[N+](=O)[O-])CBr
InChIInChI=1S/C8H10BrNO2/c1-3-8(6-9)5-4-7(2)10(11)12/h3-5H,1,6H2,2H3/b7-4+,8-5+
InChIKeyZDUFWJDHBUKWIP-NSLJXJERSA-N
XLogP2.67
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.08
LogP ≤ 52.67
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-(bromomethyl)-6-nitrohepta-1,3,5-triene?
The IUPAC name of (3E,5E)-3-(bromomethyl)-6-nitrohepta-1,3,5-triene (CID 87160514) is (3E,5E)-3-(bromomethyl)-6-nitrohepta-1,3,5-triene.
What is the SMILES notation for (3E,5E)-3-(bromomethyl)-6-nitrohepta-1,3,5-triene?
The canonical SMILES for (3E,5E)-3-(bromomethyl)-6-nitrohepta-1,3,5-triene is C=C/C(=C\C=C(/C)[N+](=O)[O-])CBr.
What is the InChIKey of (3E,5E)-3-(bromomethyl)-6-nitrohepta-1,3,5-triene?
The InChIKey is ZDUFWJDHBUKWIP-NSLJXJERSA-N. The full InChI is InChI=1S/C8H10BrNO2/c1-3-8(6-9)5-4-7(2)10(11)12/h3-5H,1,6H2,2H3/b7-4+,8-5+.
What are the key properties of (3E,5E)-3-(bromomethyl)-6-nitrohepta-1,3,5-triene?
(3E,5E)-3-(bromomethyl)-6-nitrohepta-1,3,5-triene has a molecular weight of 232.08 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-(bromomethyl)-6-nitrohepta-1,3,5-triene is sourced from PubChem (CID 87160514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).