2-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetonitrile

C11H10ClNO2 — CID 84789367

IUPAC2-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetonitrile
SMILESCC1(C)Oc2cc(CC#N)cc(Cl)c2O1
InChIInChI=1S/C11H10ClNO2/c1-11(2)14-9-6-7(3-4-13)5-8(12)10(9)15-11/h5-6H,3H2,1-2H3
InChIKeyQHVBUPHCKBNVMR-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.91
Rot. Bonds1

About 2-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetonitrile

2-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetonitrile (PubChem CID 84789367) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is 2-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetonitrile
PubChem CID84789367
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Name2-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetonitrile
SMILESCC1(C)Oc2cc(CC#N)cc(Cl)c2O1
InChIInChI=1S/C11H10ClNO2/c1-11(2)14-9-6-7(3-4-13)5-8(12)10(9)15-11/h5-6H,3H2,1-2H3
InChIKeyQHVBUPHCKBNVMR-UHFFFAOYSA-N
XLogP2.91
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetonitrile?
The IUPAC name of 2-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetonitrile (CID 84789367) is 2-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetonitrile.
What is the SMILES notation for 2-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetonitrile?
The canonical SMILES for 2-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetonitrile is CC1(C)Oc2cc(CC#N)cc(Cl)c2O1.
What is the InChIKey of 2-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetonitrile?
The InChIKey is QHVBUPHCKBNVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-11(2)14-9-6-7(3-4-13)5-8(12)10(9)15-11/h5-6H,3H2,1-2H3.
What are the key properties of 2-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetonitrile?
2-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetonitrile has a molecular weight of 223.66 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetonitrile is sourced from PubChem (CID 84789367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).