1,5-bis(bromomethyl)-5-methylcyclohexa-1,3-diene

C9H12Br2 — CID 154019445

IUPAC1,5-bis(bromomethyl)-5-methylcyclohexa-1,3-diene
SMILESCC1(CBr)C=CC=C(CBr)C1
InChIInChI=1S/C9H12Br2/c1-9(7-11)4-2-3-8(5-9)6-10/h2-4H,5-7H2,1H3
InChIKeyYUGHKBIXYOXLQR-UHFFFAOYSA-N
MW280.00 g/mol
LogP3.67
Rot. Bonds2

About 1,5-bis(bromomethyl)-5-methylcyclohexa-1,3-diene

1,5-bis(bromomethyl)-5-methylcyclohexa-1,3-diene (PubChem CID 154019445) has the molecular formula C9H12Br2 and a molecular weight of 280.00 g/mol. Its IUPAC name is 1,5-bis(bromomethyl)-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1,5-bis(bromomethyl)-5-methylcyclohexa-1,3-diene
PubChem CID154019445
Molecular FormulaC9H12Br2
Molecular Weight280.00 g/mol
Exact Mass277.93
IUPAC Name1,5-bis(bromomethyl)-5-methylcyclohexa-1,3-diene
SMILESCC1(CBr)C=CC=C(CBr)C1
InChIInChI=1S/C9H12Br2/c1-9(7-11)4-2-3-8(5-9)6-10/h2-4H,5-7H2,1H3
InChIKeyYUGHKBIXYOXLQR-UHFFFAOYSA-N
XLogP3.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.00
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis(bromomethyl)-5-methylcyclohexa-1,3-diene?
The IUPAC name of 1,5-bis(bromomethyl)-5-methylcyclohexa-1,3-diene (CID 154019445) is 1,5-bis(bromomethyl)-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for 1,5-bis(bromomethyl)-5-methylcyclohexa-1,3-diene?
The canonical SMILES for 1,5-bis(bromomethyl)-5-methylcyclohexa-1,3-diene is CC1(CBr)C=CC=C(CBr)C1.
What is the InChIKey of 1,5-bis(bromomethyl)-5-methylcyclohexa-1,3-diene?
The InChIKey is YUGHKBIXYOXLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Br2/c1-9(7-11)4-2-3-8(5-9)6-10/h2-4H,5-7H2,1H3.
What are the key properties of 1,5-bis(bromomethyl)-5-methylcyclohexa-1,3-diene?
1,5-bis(bromomethyl)-5-methylcyclohexa-1,3-diene has a molecular weight of 280.00 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(bromomethyl)-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 154019445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).