ethane;methyl 2,5-bis(bromomethyl)benzoate

C14H22Br2O2 — CID 144791085

IUPACethane;methyl 2,5-bis(bromomethyl)benzoate
SMILESCC.CC.COC(=O)c1cc(CBr)ccc1CBr
InChIInChI=1S/C10H10Br2O2.2C2H6/c1-14-10(13)9-4-7(5-11)2-3-8(9)6-12;2*1-2/h2-4H,5-6H2,1H3;2*1-2H3
InChIKeyVWRZTRMILGITIJ-UHFFFAOYSA-N
MW382.14 g/mol
LogP5.32
Rot. Bonds3

About ethane;methyl 2,5-bis(bromomethyl)benzoate

ethane;methyl 2,5-bis(bromomethyl)benzoate (PubChem CID 144791085) has the molecular formula C14H22Br2O2 and a molecular weight of 382.14 g/mol. Its IUPAC name is ethane;methyl 2,5-bis(bromomethyl)benzoate.

Molecular Properties

Compound Nameethane;methyl 2,5-bis(bromomethyl)benzoate
PubChem CID144791085
Molecular FormulaC14H22Br2O2
Molecular Weight382.14 g/mol
Exact Mass380.00
IUPAC Nameethane;methyl 2,5-bis(bromomethyl)benzoate
SMILESCC.CC.COC(=O)c1cc(CBr)ccc1CBr
InChIInChI=1S/C10H10Br2O2.2C2H6/c1-14-10(13)9-4-7(5-11)2-3-8(9)6-12;2*1-2/h2-4H,5-6H2,1H3;2*1-2H3
InChIKeyVWRZTRMILGITIJ-UHFFFAOYSA-N
XLogP5.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.14
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(bromomethyl)-2-methylbenzoate
CID 86212244
methyl 2-(bromomethyl)-5-hydroxybenzoate
CID 70312474
methyl 5-(bromomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate
CID 18474623
methyl 4-(bromomethyl)-2-chlorobenzoate
CID 22072833
methyl 5-(bromomethyl)-2-(3-bromopropanoyl)benzoate
CID 134649888
methyl 2-(bromomethyl)-5-ethoxybenzoate
CID 86723822
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
methyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate
CID 134648669
methyl 3-bromo-2,5-bis(bromomethyl)benzoate
CID 170075524
methyl 2-(bromomethyl)-5-(2-cyanopropan-2-yloxy)benzoate
CID 162746228
dimethyl 4-[[3-[[3,4-bis(methoxycarbonyl)phenyl]methoxy]-5-(bromomethyl)phenoxy]methyl]benzene-1,2-dicarboxylate
CID 23255606

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2,5-bis(bromomethyl)benzoate?
The IUPAC name of ethane;methyl 2,5-bis(bromomethyl)benzoate (CID 144791085) is ethane;methyl 2,5-bis(bromomethyl)benzoate.
What is the SMILES notation for ethane;methyl 2,5-bis(bromomethyl)benzoate?
The canonical SMILES for ethane;methyl 2,5-bis(bromomethyl)benzoate is CC.CC.COC(=O)c1cc(CBr)ccc1CBr.
What is the InChIKey of ethane;methyl 2,5-bis(bromomethyl)benzoate?
The InChIKey is VWRZTRMILGITIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Br2O2.2C2H6/c1-14-10(13)9-4-7(5-11)2-3-8(9)6-12;2*1-2/h2-4H,5-6H2,1H3;2*1-2H3.
What are the key properties of ethane;methyl 2,5-bis(bromomethyl)benzoate?
ethane;methyl 2,5-bis(bromomethyl)benzoate has a molecular weight of 382.14 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2,5-bis(bromomethyl)benzoate is sourced from PubChem (CID 144791085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).