1,3-bis(bromomethyl)-5-methoxybenzene

C9H10Br2O — CID 3660727

IUPAC1,3-bis(bromomethyl)-5-methoxybenzene
SMILESCOc1cc(CBr)cc(CBr)c1
InChIInChI=1S/C9H10Br2O/c1-12-9-3-7(5-10)2-8(4-9)6-11/h2-4H,5-6H2,1H3
InChIKeyXXPXGGWQRLEFSK-UHFFFAOYSA-N
MW293.99 g/mol
LogP3.48
Rot. Bonds3

About 1,3-bis(bromomethyl)-5-methoxybenzene

1,3-bis(bromomethyl)-5-methoxybenzene (PubChem CID 3660727) has the molecular formula C9H10Br2O and a molecular weight of 293.99 g/mol. Its IUPAC name is 1,3-bis(bromomethyl)-5-methoxybenzene.

Molecular Properties

Compound Name1,3-bis(bromomethyl)-5-methoxybenzene
PubChem CID3660727
Molecular FormulaC9H10Br2O
Molecular Weight293.99 g/mol
Exact Mass291.91
IUPAC Name1,3-bis(bromomethyl)-5-methoxybenzene
SMILESCOc1cc(CBr)cc(CBr)c1
InChIInChI=1S/C9H10Br2O/c1-12-9-3-7(5-10)2-8(4-9)6-11/h2-4H,5-6H2,1H3
InChIKeyXXPXGGWQRLEFSK-UHFFFAOYSA-N
XLogP3.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.99
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,3-bis(bromomethyl)-5-methoxybenzene?
The IUPAC name of 1,3-bis(bromomethyl)-5-methoxybenzene (CID 3660727) is 1,3-bis(bromomethyl)-5-methoxybenzene.
What is the SMILES notation for 1,3-bis(bromomethyl)-5-methoxybenzene?
The canonical SMILES for 1,3-bis(bromomethyl)-5-methoxybenzene is COc1cc(CBr)cc(CBr)c1.
What is the InChIKey of 1,3-bis(bromomethyl)-5-methoxybenzene?
The InChIKey is XXPXGGWQRLEFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2O/c1-12-9-3-7(5-10)2-8(4-9)6-11/h2-4H,5-6H2,1H3.
What are the key properties of 1,3-bis(bromomethyl)-5-methoxybenzene?
1,3-bis(bromomethyl)-5-methoxybenzene has a molecular weight of 293.99 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(bromomethyl)-5-methoxybenzene is sourced from PubChem (CID 3660727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).