2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]acetonitrile

C15H17N3O3 — CID 63337216

IUPAC2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(C(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C15H17N3O3/c16-3-4-17-5-7-18(8-6-17)15(19)12-1-2-13-14(11-12)21-10-9-20-13/h1-2,11H,4-10H2
InChIKeyHFOYUWZWLVVGPF-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.74
Rot. Bonds2

About 2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]acetonitrile

2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]acetonitrile (PubChem CID 63337216) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]acetonitrile
PubChem CID63337216
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(C(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C15H17N3O3/c16-3-4-17-5-7-18(8-6-17)15(19)12-1-2-13-14(11-12)21-10-9-20-13/h1-2,11H,4-10H2
InChIKeyHFOYUWZWLVVGPF-UHFFFAOYSA-N
XLogP0.74
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]acetonitrile
CID 60728604
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705338
4-[[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 27755711
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride
CID 53314046
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]ethanone
CID 110368754
2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705306
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 47280720
2-[4-(4-chloro-3-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 115694750
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806206
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 110368863

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]acetonitrile (CID 63337216) is 2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]acetonitrile is N#CCN1CCN(C(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]acetonitrile?
The InChIKey is HFOYUWZWLVVGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c16-3-4-17-5-7-18(8-6-17)15(19)12-1-2-13-14(11-12)21-10-9-20-13/h1-2,11H,4-10H2.
What are the key properties of 2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]acetonitrile?
2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]acetonitrile has a molecular weight of 287.32 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 63337216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).