1,3-bis(bromomethyl)-5-(prop-2-ynoxymethyl)benzene

C12H12Br2O — CID 162774528

IUPAC1,3-bis(bromomethyl)-5-(prop-2-ynoxymethyl)benzene
SMILESC#CCOCc1cc(CBr)cc(CBr)c1
InChIInChI=1S/C12H12Br2O/c1-2-3-15-9-12-5-10(7-13)4-11(6-12)8-14/h1,4-6H,3,7-9H2
InChIKeyBGIFKCGQWUMDCA-UHFFFAOYSA-N
MW332.04 g/mol
LogP3.63
Rot. Bonds5

About 1,3-bis(bromomethyl)-5-(prop-2-ynoxymethyl)benzene

1,3-bis(bromomethyl)-5-(prop-2-ynoxymethyl)benzene (PubChem CID 162774528) has the molecular formula C12H12Br2O and a molecular weight of 332.04 g/mol. Its IUPAC name is 1,3-bis(bromomethyl)-5-(prop-2-ynoxymethyl)benzene.

Molecular Properties

Compound Name1,3-bis(bromomethyl)-5-(prop-2-ynoxymethyl)benzene
PubChem CID162774528
Molecular FormulaC12H12Br2O
Molecular Weight332.04 g/mol
Exact Mass329.93
IUPAC Name1,3-bis(bromomethyl)-5-(prop-2-ynoxymethyl)benzene
SMILESC#CCOCc1cc(CBr)cc(CBr)c1
InChIInChI=1S/C12H12Br2O/c1-2-3-15-9-12-5-10(7-13)4-11(6-12)8-14/h1,4-6H,3,7-9H2
InChIKeyBGIFKCGQWUMDCA-UHFFFAOYSA-N
XLogP3.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.04
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[(3,5-dimethoxyphenyl)methoxy]-5-(prop-2-ynoxymethyl)benzene
CID 101386710
14,29-bis(prop-2-ynoxymethyl)-2,5,8,11,17,20,23,26-octaoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene
CID 46202195
1-(2-azidoethoxymethyl)-3,5-bis(bromomethyl)benzene
CID 177300479
benzene-1,4-diol;3-prop-2-ynoxyprop-1-yne
CID 22749294
1-propyl-4-[4-(prop-2-ynoxymethyl)phenyl]benzene
CID 144608407
1-(bromomethyl)-3-methoxy-5-(2-methoxyethoxymethyl)benzene
CID 58005605
1-methyl-7-(prop-2-ynoxymethyl)naphthalene
CID 170199430
3-(bromomethyl)-5-(ethoxymethyl)benzoic acid
CID 21250898
3-methyl-2-(prop-2-ynoxymethyl)furan
CID 102454897
5-ethyl-2-[4-(prop-2-ynoxymethyl)phenyl]aniline
CID 144608426
1-ethenylsulfanyloxy-4-(prop-2-ynoxymethyl)benzene
CID 142545663
3-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]prop-1-yne
CID 91809458

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(bromomethyl)-5-(prop-2-ynoxymethyl)benzene?
The IUPAC name of 1,3-bis(bromomethyl)-5-(prop-2-ynoxymethyl)benzene (CID 162774528) is 1,3-bis(bromomethyl)-5-(prop-2-ynoxymethyl)benzene.
What is the SMILES notation for 1,3-bis(bromomethyl)-5-(prop-2-ynoxymethyl)benzene?
The canonical SMILES for 1,3-bis(bromomethyl)-5-(prop-2-ynoxymethyl)benzene is C#CCOCc1cc(CBr)cc(CBr)c1.
What is the InChIKey of 1,3-bis(bromomethyl)-5-(prop-2-ynoxymethyl)benzene?
The InChIKey is BGIFKCGQWUMDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2O/c1-2-3-15-9-12-5-10(7-13)4-11(6-12)8-14/h1,4-6H,3,7-9H2.
What are the key properties of 1,3-bis(bromomethyl)-5-(prop-2-ynoxymethyl)benzene?
1,3-bis(bromomethyl)-5-(prop-2-ynoxymethyl)benzene has a molecular weight of 332.04 g/mol, XLogP of 3.63, 5 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-(prop-2-ynoxymethyl)benzene is sourced from PubChem (CID 162774528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).