2-(6-chloro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride

C14H17Cl2N3O2 — CID 45261435

IUPAC2-(6-chloro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride
SMILESCN1CCN(C(C#N)c2cc3c(cc2Cl)OCO3)CC1.Cl
InChIInChI=1S/C14H16ClN3O2.ClH/c1-17-2-4-18(5-3-17)12(8-16)10-6-13-14(7-11(10)15)20-9-19-13;/h6-7,12H,2-5,9H2,1H3;1H
InChIKeyDYATWXDJZNYATN-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.30
Rot. Bonds2

About 2-(6-chloro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride

2-(6-chloro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride (PubChem CID 45261435) has the molecular formula C14H17Cl2N3O2 and a molecular weight of 330.22 g/mol. Its IUPAC name is 2-(6-chloro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride.

Molecular Properties

Compound Name2-(6-chloro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride
PubChem CID45261435
Molecular FormulaC14H17Cl2N3O2
Molecular Weight330.22 g/mol
Exact Mass329.07
IUPAC Name2-(6-chloro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride
SMILESCN1CCN(C(C#N)c2cc3c(cc2Cl)OCO3)CC1.Cl
InChIInChI=1S/C14H16ClN3O2.ClH/c1-17-2-4-18(5-3-17)12(8-16)10-6-13-14(7-11(10)15)20-9-19-13;/h6-7,12H,2-5,9H2,1H3;1H
InChIKeyDYATWXDJZNYATN-UHFFFAOYSA-N
XLogP2.30
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride?
The IUPAC name of 2-(6-chloro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride (CID 45261435) is 2-(6-chloro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride.
What is the SMILES notation for 2-(6-chloro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride?
The canonical SMILES for 2-(6-chloro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride is CN1CCN(C(C#N)c2cc3c(cc2Cl)OCO3)CC1.Cl.
What is the InChIKey of 2-(6-chloro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride?
The InChIKey is DYATWXDJZNYATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2.ClH/c1-17-2-4-18(5-3-17)12(8-16)10-6-13-14(7-11(10)15)20-9-19-13;/h6-7,12H,2-5,9H2,1H3;1H.
What are the key properties of 2-(6-chloro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride?
2-(6-chloro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride has a molecular weight of 330.22 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride is sourced from PubChem (CID 45261435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).