2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-chloroanilino)acetonitrile

C15H10BrClN2O2 — CID 61004879

IUPAC2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-chloroanilino)acetonitrile
SMILESN#CC(Nc1ccccc1Cl)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C15H10BrClN2O2/c16-10-5-9(6-14-15(10)21-8-20-14)13(7-18)19-12-4-2-1-3-11(12)17/h1-6,13,19H,8H2
InChIKeyLWIJALXERRCJIC-UHFFFAOYSA-N
MW365.61 g/mol
LogP4.51
Rot. Bonds3

About 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-chloroanilino)acetonitrile

2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-chloroanilino)acetonitrile (PubChem CID 61004879) has the molecular formula C15H10BrClN2O2 and a molecular weight of 365.61 g/mol. Its IUPAC name is 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-chloroanilino)acetonitrile.

Molecular Properties

Compound Name2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-chloroanilino)acetonitrile
PubChem CID61004879
Molecular FormulaC15H10BrClN2O2
Molecular Weight365.61 g/mol
Exact Mass363.96
IUPAC Name2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-chloroanilino)acetonitrile
SMILESN#CC(Nc1ccccc1Cl)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C15H10BrClN2O2/c16-10-5-9(6-14-15(10)21-8-20-14)13(7-18)19-12-4-2-1-3-11(12)17/h1-6,13,19H,8H2
InChIKeyLWIJALXERRCJIC-UHFFFAOYSA-N
XLogP4.51
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.61
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylanilino)acetonitrile
CID 60990498
2-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-methylanilino)acetonitrile
CID 60987645
2-(5-bromo-3-pyridinyl)-2-(2-chloroanilino)acetonitrile
CID 113469407
2-(2-bromoanilino)-2-(7-bromo-1,3-benzodioxol-5-yl)ethanol
CID 61048853
2-(2-azidoethylamino)-2-(7-bromo-1,3-benzodioxol-5-yl)acetonitrile
CID 66189379
2-(2-chloroanilino)-2-(3-fluorophenyl)acetonitrile
CID 54887260
2-(4-bromo-5-methylthiophen-2-yl)-2-(2-chloroanilino)acetonitrile
CID 102840176
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(prop-2-ynylamino)acetonitrile
CID 62355085
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetonitrile
CID 43143730
2-(2-chloroanilino)-2-(3-fluoro-4-methylphenyl)acetonitrile
CID 55246340
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dichloroaniline
CID 43326664
2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetonitrile
CID 43326692

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-chloroanilino)acetonitrile?
The IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-chloroanilino)acetonitrile (CID 61004879) is 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-chloroanilino)acetonitrile.
What is the SMILES notation for 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-chloroanilino)acetonitrile?
The canonical SMILES for 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-chloroanilino)acetonitrile is N#CC(Nc1ccccc1Cl)c1cc(Br)c2c(c1)OCO2.
What is the InChIKey of 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-chloroanilino)acetonitrile?
The InChIKey is LWIJALXERRCJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClN2O2/c16-10-5-9(6-14-15(10)21-8-20-14)13(7-18)19-12-4-2-1-3-11(12)17/h1-6,13,19H,8H2.
What are the key properties of 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-chloroanilino)acetonitrile?
2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-chloroanilino)acetonitrile has a molecular weight of 365.61 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-chloroanilino)acetonitrile is sourced from PubChem (CID 61004879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).