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

C13H14BrNO2 — CID 117169515

IUPAC2-[2-[(3-bromophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetonitrile
SMILESCC1(Cc2cccc(Br)c2)OCC(CC#N)O1
InChIInChI=1S/C13H14BrNO2/c1-13(16-9-12(17-13)5-6-15)8-10-3-2-4-11(14)7-10/h2-4,7,12H,5,8-9H2,1H3
InChIKeyUZDPGCKWTFHOIB-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.04
Rot. Bonds3

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

2-[2-[(3-bromophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetonitrile (PubChem CID 117169515) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 2-[2-[(3-bromophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[(3-bromophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetonitrile
PubChem CID117169515
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name2-[2-[(3-bromophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetonitrile
SMILESCC1(Cc2cccc(Br)c2)OCC(CC#N)O1
InChIInChI=1S/C13H14BrNO2/c1-13(16-9-12(17-13)5-6-15)8-10-3-2-4-11(14)7-10/h2-4,7,12H,5,8-9H2,1H3
InChIKeyUZDPGCKWTFHOIB-UHFFFAOYSA-N
XLogP3.04
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetonitrile?
The IUPAC name of 2-[2-[(3-bromophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetonitrile (CID 117169515) is 2-[2-[(3-bromophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-[(3-bromophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetonitrile?
The canonical SMILES for 2-[2-[(3-bromophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetonitrile is CC1(Cc2cccc(Br)c2)OCC(CC#N)O1.
What is the InChIKey of 2-[2-[(3-bromophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetonitrile?
The InChIKey is UZDPGCKWTFHOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-13(16-9-12(17-13)5-6-15)8-10-3-2-4-11(14)7-10/h2-4,7,12H,5,8-9H2,1H3.
What are the key properties of 2-[2-[(3-bromophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetonitrile?
2-[2-[(3-bromophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetonitrile has a molecular weight of 296.16 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetonitrile is sourced from PubChem (CID 117169515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).