(Z)-3-amino-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-hydrazinylprop-2-enenitrile

C17H16N4O2 — CID 170147701

IUPAC(Z)-3-amino-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-hydrazinylprop-2-enenitrile
SMILESN#C/C(NN)=C(/N)c1cccc(-c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C17H16N4O2/c18-10-14(21-20)17(19)13-3-1-2-11(8-13)12-4-5-15-16(9-12)23-7-6-22-15/h1-5,8-9,21H,6-7,19-20H2/b17-14-
InChIKeyFFODIYZFLMEXAE-VKAVYKQESA-N
MW308.34 g/mol
LogP1.74
Rot. Bonds3

About (Z)-3-amino-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-hydrazinylprop-2-enenitrile

(Z)-3-amino-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-hydrazinylprop-2-enenitrile (PubChem CID 170147701) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is (Z)-3-amino-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-hydrazinylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-amino-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-hydrazinylprop-2-enenitrile
PubChem CID170147701
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name(Z)-3-amino-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-hydrazinylprop-2-enenitrile
SMILESN#C/C(NN)=C(/N)c1cccc(-c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C17H16N4O2/c18-10-14(21-20)17(19)13-3-1-2-11(8-13)12-4-5-15-16(9-12)23-7-6-22-15/h1-5,8-9,21H,6-7,19-20H2/b17-14-
InChIKeyFFODIYZFLMEXAE-VKAVYKQESA-N
XLogP1.74
TPSA106.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-amino-2-hydrazinyl-3-[3-(4-methylphenyl)phenyl]prop-2-enenitrile
CID 170147789
(Z)-3-[3-(3-acetylphenyl)phenyl]-3-amino-2-hydrazinylprop-2-enenitrile
CID 170147689
(Z)-3-amino-2-hydrazinyl-3-[4-[3-(hydroxymethyl)phenyl]phenyl]prop-2-enenitrile
CID 170147754
3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]benzamide
CID 175580971
20-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 101436486
17-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 23636185
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 70941439
methyl 3-(1,3-benzodioxol-5-yl)benzoate
CID 50888522
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorobenzonitrile
CID 162515176
(Z)-3-amino-2-hydrazinyl-3-[3-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enenitrile
CID 170148066
(2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]propanamide
CID 95188787
(Z)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2361702

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-hydrazinylprop-2-enenitrile?
The IUPAC name of (Z)-3-amino-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-hydrazinylprop-2-enenitrile (CID 170147701) is (Z)-3-amino-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-hydrazinylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-amino-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-hydrazinylprop-2-enenitrile?
The canonical SMILES for (Z)-3-amino-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-hydrazinylprop-2-enenitrile is N#C/C(NN)=C(/N)c1cccc(-c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of (Z)-3-amino-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-hydrazinylprop-2-enenitrile?
The InChIKey is FFODIYZFLMEXAE-VKAVYKQESA-N. The full InChI is InChI=1S/C17H16N4O2/c18-10-14(21-20)17(19)13-3-1-2-11(8-13)12-4-5-15-16(9-12)23-7-6-22-15/h1-5,8-9,21H,6-7,19-20H2/b17-14-.
What are the key properties of (Z)-3-amino-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-hydrazinylprop-2-enenitrile?
(Z)-3-amino-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-hydrazinylprop-2-enenitrile has a molecular weight of 308.34 g/mol, XLogP of 1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-hydrazinylprop-2-enenitrile is sourced from PubChem (CID 170147701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).