2-(3-bromo-4-chloroanilino)-2-(5-methyloxolan-2-yl)acetonitrile

C13H14BrClN2O — CID 82836980

IUPAC2-(3-bromo-4-chloroanilino)-2-(5-methyloxolan-2-yl)acetonitrile
SMILESCC1CCC(C(C#N)Nc2ccc(Cl)c(Br)c2)O1
InChIInChI=1S/C13H14BrClN2O/c1-8-2-5-13(18-8)12(7-16)17-9-3-4-11(15)10(14)6-9/h3-4,6,8,12-13,17H,2,5H2,1H3
InChIKeyUEUPVNRNZDTHBG-UHFFFAOYSA-N
MW329.63 g/mol
LogP3.97
Rot. Bonds3

About 2-(3-bromo-4-chloroanilino)-2-(5-methyloxolan-2-yl)acetonitrile

2-(3-bromo-4-chloroanilino)-2-(5-methyloxolan-2-yl)acetonitrile (PubChem CID 82836980) has the molecular formula C13H14BrClN2O and a molecular weight of 329.63 g/mol. Its IUPAC name is 2-(3-bromo-4-chloroanilino)-2-(5-methyloxolan-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-bromo-4-chloroanilino)-2-(5-methyloxolan-2-yl)acetonitrile
PubChem CID82836980
Molecular FormulaC13H14BrClN2O
Molecular Weight329.63 g/mol
Exact Mass328.00
IUPAC Name2-(3-bromo-4-chloroanilino)-2-(5-methyloxolan-2-yl)acetonitrile
SMILESCC1CCC(C(C#N)Nc2ccc(Cl)c(Br)c2)O1
InChIInChI=1S/C13H14BrClN2O/c1-8-2-5-13(18-8)12(7-16)17-9-3-4-11(15)10(14)6-9/h3-4,6,8,12-13,17H,2,5H2,1H3
InChIKeyUEUPVNRNZDTHBG-UHFFFAOYSA-N
XLogP3.97
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.63
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-4-chloroanilino)-2-(5-methyloxolan-2-yl)acetamide
CID 82837092
2-(3-methoxyanilino)-2-(5-methyloxolan-2-yl)acetonitrile
CID 82838217
2-(3-bromo-4-chloroanilino)-2-(3-chloro-4-methylphenyl)acetonitrile
CID 106817643
2-(3-bromo-4-chloroanilino)-2-(4-bromo-5-methylthiophen-2-yl)acetonitrile
CID 102840453
[(2,5-dichlorophenyl)-(5-methyloxolan-2-yl)methyl]hydrazine
CID 105302085
2-(4-chloroanilino)-2-cyclopropylacetonitrile
CID 61310144
2-(3,4-dichlorophenyl)-N-methyl-1-(5-methyloxolan-2-yl)ethanamine
CID 115843383
2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methyloxolane
CID 81327702
methyl 2-(3-chloroanilino)-2-(5-methyloxolan-2-yl)acetate
CID 82837161
N-(3-bromo-4-chlorophenyl)methanesulfinamide
CID 130834465
2-(4-chloroanilino)-2-cyclopentylacetonitrile
CID 62071071
2-(3-chloroanilino)-2-cyclopentylacetonitrile
CID 62071246

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-chloroanilino)-2-(5-methyloxolan-2-yl)acetonitrile?
The IUPAC name of 2-(3-bromo-4-chloroanilino)-2-(5-methyloxolan-2-yl)acetonitrile (CID 82836980) is 2-(3-bromo-4-chloroanilino)-2-(5-methyloxolan-2-yl)acetonitrile.
What is the SMILES notation for 2-(3-bromo-4-chloroanilino)-2-(5-methyloxolan-2-yl)acetonitrile?
The canonical SMILES for 2-(3-bromo-4-chloroanilino)-2-(5-methyloxolan-2-yl)acetonitrile is CC1CCC(C(C#N)Nc2ccc(Cl)c(Br)c2)O1.
What is the InChIKey of 2-(3-bromo-4-chloroanilino)-2-(5-methyloxolan-2-yl)acetonitrile?
The InChIKey is UEUPVNRNZDTHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O/c1-8-2-5-13(18-8)12(7-16)17-9-3-4-11(15)10(14)6-9/h3-4,6,8,12-13,17H,2,5H2,1H3.
What are the key properties of 2-(3-bromo-4-chloroanilino)-2-(5-methyloxolan-2-yl)acetonitrile?
2-(3-bromo-4-chloroanilino)-2-(5-methyloxolan-2-yl)acetonitrile has a molecular weight of 329.63 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-chloroanilino)-2-(5-methyloxolan-2-yl)acetonitrile is sourced from PubChem (CID 82836980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).