2-[[[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]methylidene]propanedinitrile

C16H13N3O3 — CID 168545478

IUPAC2-[[[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc2c(cc1C(=O)C1CC1)OCCO2
InChIInChI=1S/C16H13N3O3/c17-7-10(8-18)9-19-13-6-15-14(21-3-4-22-15)5-12(13)16(20)11-1-2-11/h5-6,9,11,19H,1-4H2
InChIKeyBTFRWQYZUISQIT-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.39
Rot. Bonds4

About 2-[[[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]methylidene]propanedinitrile

2-[[[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]methylidene]propanedinitrile (PubChem CID 168545478) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-[[[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]methylidene]propanedinitrile
PubChem CID168545478
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name2-[[[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc2c(cc1C(=O)C1CC1)OCCO2
InChIInChI=1S/C16H13N3O3/c17-7-10(8-18)9-19-13-6-15-14(21-3-4-22-15)5-12(13)16(20)11-1-2-11/h5-6,9,11,19H,1-4H2
InChIKeyBTFRWQYZUISQIT-UHFFFAOYSA-N
XLogP2.39
TPSA95.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]methylidene]propanedinitrile with MolForge

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Related Compounds

5-[[[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168541013
[7-[6-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-cyclopropylmethanone
CID 45490382
7-(2,2-dicyanoethenylamino)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 168543164
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopropylmethanone
CID 25250103
N-[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-phenylacetamide
CID 25249348
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
cyclopropyl-(6-phenyldiazenyl-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 25250095
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-cycloheptylmethanone
CID 62587037
methyl 3-amino-4-cyano-1-[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]pyrrole-2-carboxylate
CID 168550303
cyclopropyl-[7-(furan-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]methanone
CID 168528761
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methanone
CID 61272983
7-cyano-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 121216139

Frequently Asked Questions

What is the IUPAC name of 2-[[[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]methylidene]propanedinitrile?
The IUPAC name of 2-[[[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]methylidene]propanedinitrile (CID 168545478) is 2-[[[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]methylidene]propanedinitrile is N#CC(C#N)=CNc1cc2c(cc1C(=O)C1CC1)OCCO2.
What is the InChIKey of 2-[[[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]methylidene]propanedinitrile?
The InChIKey is BTFRWQYZUISQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c17-7-10(8-18)9-19-13-6-15-14(21-3-4-22-15)5-12(13)16(20)11-1-2-11/h5-6,9,11,19H,1-4H2.
What are the key properties of 2-[[[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]methylidene]propanedinitrile?
2-[[[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]methylidene]propanedinitrile has a molecular weight of 295.30 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]methylidene]propanedinitrile is sourced from PubChem (CID 168545478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).