2-[2-(4-bromophenyl)-1,3-dioxolan-4-yl]acetonitrile

C11H10BrNO2 — CID 82134116

IUPAC2-[2-(4-bromophenyl)-1,3-dioxolan-4-yl]acetonitrile
SMILESN#CCC1COC(c2ccc(Br)cc2)O1
InChIInChI=1S/C11H10BrNO2/c12-9-3-1-8(2-4-9)11-14-7-10(15-11)5-6-13/h1-4,10-11H,5,7H2
InChIKeyANJFKXZPIMXCDY-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.78
Rot. Bonds2

About 2-[2-(4-bromophenyl)-1,3-dioxolan-4-yl]acetonitrile

2-[2-(4-bromophenyl)-1,3-dioxolan-4-yl]acetonitrile (PubChem CID 82134116) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-1,3-dioxolan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-1,3-dioxolan-4-yl]acetonitrile
PubChem CID82134116
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name2-[2-(4-bromophenyl)-1,3-dioxolan-4-yl]acetonitrile
SMILESN#CCC1COC(c2ccc(Br)cc2)O1
InChIInChI=1S/C11H10BrNO2/c12-9-3-1-8(2-4-9)11-14-7-10(15-11)5-6-13/h1-4,10-11H,5,7H2
InChIKeyANJFKXZPIMXCDY-UHFFFAOYSA-N
XLogP2.78
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[2-(4-bromophenyl)-1,3-dioxolan-4-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(4-hydroxyphenyl)-1,3-dioxolan-4-yl]acetonitrile
CID 117170025
2-[2-(2-ethoxyphenyl)-1,3-dioxolan-4-yl]acetonitrile
CID 82128978
2-[(2S,5R)-5-(cyanomethyl)-1,4-dioxan-2-yl]acetonitrile
CID 131858747
(2R,4aS,7R,7aS)-2-(4-bromophenyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
CID 139205509
4-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]phenol
CID 82112171
2-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile
CID 89274764
2-(2-cyclopropyl-1,3-dioxolan-4-yl)acetonitrile
CID 117170053
4-(chloromethyl)-2-(4-ethylphenyl)-1,3-dioxolane
CID 79022148
[(4S)-2-phenyl-1,3-dioxolan-4-yl]methanol
CID 10726056
[2-(4-bromo-3-methylphenyl)-1,3-dioxolan-4-yl]methanamine
CID 82778732
2-[2-[(4-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile
CID 117169699
2-[2-[(4-chlorophenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile
CID 117169694

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-1,3-dioxolan-4-yl]acetonitrile?
The IUPAC name of 2-[2-(4-bromophenyl)-1,3-dioxolan-4-yl]acetonitrile (CID 82134116) is 2-[2-(4-bromophenyl)-1,3-dioxolan-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-(4-bromophenyl)-1,3-dioxolan-4-yl]acetonitrile?
The canonical SMILES for 2-[2-(4-bromophenyl)-1,3-dioxolan-4-yl]acetonitrile is N#CCC1COC(c2ccc(Br)cc2)O1.
What is the InChIKey of 2-[2-(4-bromophenyl)-1,3-dioxolan-4-yl]acetonitrile?
The InChIKey is ANJFKXZPIMXCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c12-9-3-1-8(2-4-9)11-14-7-10(15-11)5-6-13/h1-4,10-11H,5,7H2.
What are the key properties of 2-[2-(4-bromophenyl)-1,3-dioxolan-4-yl]acetonitrile?
2-[2-(4-bromophenyl)-1,3-dioxolan-4-yl]acetonitrile has a molecular weight of 268.11 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-1,3-dioxolan-4-yl]acetonitrile is sourced from PubChem (CID 82134116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).