2-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)hydrazinylidene]propanedinitrile

C18H12N4O3 — CID 169339144

IUPAC2-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1cc2c(cc1C(=O)c1ccccc1)OCCO2
InChIInChI=1S/C18H12N4O3/c19-10-13(11-20)21-22-15-9-17-16(24-6-7-25-17)8-14(15)18(23)12-4-2-1-3-5-12/h1-5,8-9,22H,6-7H2
InChIKeyQOFHAAHUERKETR-UHFFFAOYSA-N
MW332.32 g/mol
LogP2.50
Rot. Bonds4

About 2-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)hydrazinylidene]propanedinitrile

2-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)hydrazinylidene]propanedinitrile (PubChem CID 169339144) has the molecular formula C18H12N4O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is 2-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)hydrazinylidene]propanedinitrile
PubChem CID169339144
Molecular FormulaC18H12N4O3
Molecular Weight332.32 g/mol
Exact Mass332.09
IUPAC Name2-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1cc2c(cc1C(=O)c1ccccc1)OCCO2
InChIInChI=1S/C18H12N4O3/c19-10-13(11-20)21-22-15-9-17-16(24-6-7-25-17)8-14(15)18(23)12-4-2-1-3-5-12/h1-5,8-9,22H,6-7H2
InChIKeyQOFHAAHUERKETR-UHFFFAOYSA-N
XLogP2.50
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1Z)-2-amino-N-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide
CID 172977475
2-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)hydrazinylidene]propanedinitrile
CID 56695479
1-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-chlorophenyl)urea
CID 7333467
(6-anilino-1,3-benzodioxol-5-yl)-phenylmethanone
CID 102171188
N-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,2-dichlorocyclopropyl)benzamide
CID 2969858
N-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-nitrobenzamide
CID 5297900
2-[[2-(4-methoxybenzoyl)phenyl]hydrazinylidene]propanedinitrile
CID 169341142
2-[(2-ethenylphenyl)hydrazinylidene]propanedinitrile
CID 169338563
(1Z)-N-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-amino-2-iminoethanimidoyl cyanide
CID 172978881
N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 2834223
2-iodo-N-[7-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
CID 1248249
N-(2-benzoyl-4-bromophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 23770948

Frequently Asked Questions

What is the IUPAC name of 2-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)hydrazinylidene]propanedinitrile (CID 169339144) is 2-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)hydrazinylidene]propanedinitrile is N#CC(C#N)=NNc1cc2c(cc1C(=O)c1ccccc1)OCCO2.
What is the InChIKey of 2-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)hydrazinylidene]propanedinitrile?
The InChIKey is QOFHAAHUERKETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O3/c19-10-13(11-20)21-22-15-9-17-16(24-6-7-25-17)8-14(15)18(23)12-4-2-1-3-5-12/h1-5,8-9,22H,6-7H2.
What are the key properties of 2-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)hydrazinylidene]propanedinitrile?
2-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)hydrazinylidene]propanedinitrile has a molecular weight of 332.32 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169339144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).