2-(bromomethyl)-5-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,3,4-oxadiazole

C10H13BrN2O — CID 89143233

IUPAC2-(bromomethyl)-5-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,3,4-oxadiazole
SMILESC/C=C\C=C(/CC)c1nnc(CBr)o1
InChIInChI=1S/C10H13BrN2O/c1-3-5-6-8(4-2)10-13-12-9(7-11)14-10/h3,5-6H,4,7H2,1-2H3/b5-3-,8-6+
InChIKeyVYWGOIZCKHCPDH-CUKJDEOPSA-N
MW257.13 g/mol
LogP3.33
Rot. Bonds4

About 2-(bromomethyl)-5-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,3,4-oxadiazole

2-(bromomethyl)-5-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,3,4-oxadiazole (PubChem CID 89143233) has the molecular formula C10H13BrN2O and a molecular weight of 257.13 g/mol. Its IUPAC name is 2-(bromomethyl)-5-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(bromomethyl)-5-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,3,4-oxadiazole
PubChem CID89143233
Molecular FormulaC10H13BrN2O
Molecular Weight257.13 g/mol
Exact Mass256.02
IUPAC Name2-(bromomethyl)-5-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,3,4-oxadiazole
SMILESC/C=C\C=C(/CC)c1nnc(CBr)o1
InChIInChI=1S/C10H13BrN2O/c1-3-5-6-8(4-2)10-13-12-9(7-11)14-10/h3,5-6H,4,7H2,1-2H3/b5-3-,8-6+
InChIKeyVYWGOIZCKHCPDH-CUKJDEOPSA-N
XLogP3.33
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(bromomethyl)-5-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,3,4-oxadiazole (CID 89143233) is 2-(bromomethyl)-5-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(bromomethyl)-5-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(bromomethyl)-5-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,3,4-oxadiazole is C/C=C\C=C(/CC)c1nnc(CBr)o1.
What is the InChIKey of 2-(bromomethyl)-5-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,3,4-oxadiazole?
The InChIKey is VYWGOIZCKHCPDH-CUKJDEOPSA-N. The full InChI is InChI=1S/C10H13BrN2O/c1-3-5-6-8(4-2)10-13-12-9(7-11)14-10/h3,5-6H,4,7H2,1-2H3/b5-3-,8-6+.
What are the key properties of 2-(bromomethyl)-5-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,3,4-oxadiazole?
2-(bromomethyl)-5-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,3,4-oxadiazole has a molecular weight of 257.13 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 89143233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).