1,4-bis(bromomethyl)-2,5-diethoxybenzene

C12H16Br2O2 — CID 22590203

IUPAC1,4-bis(bromomethyl)-2,5-diethoxybenzene
SMILESCCOc1cc(CBr)c(OCC)cc1CBr
InChIInChI=1S/C12H16Br2O2/c1-3-15-11-5-10(8-14)12(16-4-2)6-9(11)7-13/h5-6H,3-4,7-8H2,1-2H3
InChIKeyYRNMZQAVHCIKKW-UHFFFAOYSA-N
MW352.07 g/mol
LogP4.27
Rot. Bonds6

About 1,4-bis(bromomethyl)-2,5-diethoxybenzene

1,4-bis(bromomethyl)-2,5-diethoxybenzene (PubChem CID 22590203) has the molecular formula C12H16Br2O2 and a molecular weight of 352.07 g/mol. Its IUPAC name is 1,4-bis(bromomethyl)-2,5-diethoxybenzene.

Molecular Properties

Compound Name1,4-bis(bromomethyl)-2,5-diethoxybenzene
PubChem CID22590203
Molecular FormulaC12H16Br2O2
Molecular Weight352.07 g/mol
Exact Mass349.95
IUPAC Name1,4-bis(bromomethyl)-2,5-diethoxybenzene
SMILESCCOc1cc(CBr)c(OCC)cc1CBr
InChIInChI=1S/C12H16Br2O2/c1-3-15-11-5-10(8-14)12(16-4-2)6-9(11)7-13/h5-6H,3-4,7-8H2,1-2H3
InChIKeyYRNMZQAVHCIKKW-UHFFFAOYSA-N
XLogP4.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.07
LogP ≤ 54.27
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

3-(bromomethyl)-4-ethoxyphenol
CID 141197912
1-bromo-4-ethoxy-2,5-diethylbenzene
CID 146408869
N-[4-(bromomethyl)-2-chloro-5-ethoxyphenyl]acetamide
CID 156782356
1,2-bis(bromomethyl)-4,5-dipentoxybenzene
CID 141467744
1,4-bis(bromomethyl)-2,5-bis(11-methylpentadecoxy)benzene
CID 156775738
3,7,11,15,19,21,23,25,27,29-decaethoxyhexacyclo[16.2.2.22,5.26,9.210,13.214,17]triaconta-1(20),2(30),3,5(29),6(28),7,9(27),10(26),11,13(25),14,16,18,21,23-pentadecaene
CID 102460530
1-bromo-5-(bromomethyl)-2,3-diethoxybenzene
CID 43627282
2-[2-(cyanomethyl)-4,5-diethoxyphenyl]acetonitrile
CID 102359044
2-(2,5-diethoxy-4-methylphenyl)acetic acid
CID 4286018
2-(bromomethyl)-1-ethoxy-3,4,5-trifluorobenzene
CID 122361199
(2-ethoxy-4,5-dimethylphenyl)methanol
CID 131316252
5-(bromomethyl)-2-ethoxy-1,3-dimethoxybenzene
CID 43516810

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(bromomethyl)-2,5-diethoxybenzene?
The IUPAC name of 1,4-bis(bromomethyl)-2,5-diethoxybenzene (CID 22590203) is 1,4-bis(bromomethyl)-2,5-diethoxybenzene.
What is the SMILES notation for 1,4-bis(bromomethyl)-2,5-diethoxybenzene?
The canonical SMILES for 1,4-bis(bromomethyl)-2,5-diethoxybenzene is CCOc1cc(CBr)c(OCC)cc1CBr.
What is the InChIKey of 1,4-bis(bromomethyl)-2,5-diethoxybenzene?
The InChIKey is YRNMZQAVHCIKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2O2/c1-3-15-11-5-10(8-14)12(16-4-2)6-9(11)7-13/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of 1,4-bis(bromomethyl)-2,5-diethoxybenzene?
1,4-bis(bromomethyl)-2,5-diethoxybenzene has a molecular weight of 352.07 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(bromomethyl)-2,5-diethoxybenzene is sourced from PubChem (CID 22590203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).