4-bromo-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]imidazole

C11H8BrClN2O2 — CID 140978869

IUPAC4-bromo-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]imidazole
SMILESClc1cc2c(cc1Cn1cnc(Br)c1)OCO2
InChIInChI=1S/C11H8BrClN2O2/c12-11-4-15(5-14-11)3-7-1-9-10(2-8(7)13)17-6-16-9/h1-2,4-5H,3,6H2
InChIKeyLTCJPCTWPWJSOX-UHFFFAOYSA-N
MW315.55 g/mol
LogP3.08
Rot. Bonds2

About 4-bromo-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]imidazole

4-bromo-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]imidazole (PubChem CID 140978869) has the molecular formula C11H8BrClN2O2 and a molecular weight of 315.55 g/mol. Its IUPAC name is 4-bromo-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]imidazole.

Molecular Properties

Compound Name4-bromo-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]imidazole
PubChem CID140978869
Molecular FormulaC11H8BrClN2O2
Molecular Weight315.55 g/mol
Exact Mass313.95
IUPAC Name4-bromo-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]imidazole
SMILESClc1cc2c(cc1Cn1cnc(Br)c1)OCO2
InChIInChI=1S/C11H8BrClN2O2/c12-11-4-15(5-14-11)3-7-1-9-10(2-8(7)13)17-6-16-9/h1-2,4-5H,3,6H2
InChIKeyLTCJPCTWPWJSOX-UHFFFAOYSA-N
XLogP3.08
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.55
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(bromomethyl)-6-chloro-1,3-benzodioxole
CID 19105299
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 23289937
5-chloro-6-ethyl-1,3-benzodioxole;ethane
CID 176955593
4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrido[3,2-b][1,4]oxazin-3-one
CID 72881646
[5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanol
CID 91774085
2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4,4-dimethyl-1,2-oxazolidine-3,5-dione
CID 12811052
N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 165438493
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
CID 77083186
7-benzyl-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpurine-2,6-dione
CID 1272641
5-chloro-6-iodo-1,3-benzodioxole
CID 57443616
2-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 131351020
[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,4-triazol-3-yl]-phenylmethanol
CID 167959209

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]imidazole?
The IUPAC name of 4-bromo-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]imidazole (CID 140978869) is 4-bromo-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]imidazole.
What is the SMILES notation for 4-bromo-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]imidazole?
The canonical SMILES for 4-bromo-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]imidazole is Clc1cc2c(cc1Cn1cnc(Br)c1)OCO2.
What is the InChIKey of 4-bromo-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]imidazole?
The InChIKey is LTCJPCTWPWJSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN2O2/c12-11-4-15(5-14-11)3-7-1-9-10(2-8(7)13)17-6-16-9/h1-2,4-5H,3,6H2.
What are the key properties of 4-bromo-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]imidazole?
4-bromo-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]imidazole has a molecular weight of 315.55 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]imidazole is sourced from PubChem (CID 140978869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).