(3S)-N'-[1-(4-cyanophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C18H15N3O3 — CID 2593408

IUPAC(3S)-N'-[1-(4-cyanophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESC=C(NNC(=O)[C@@H]1COc2ccccc2O1)c1ccc(C#N)cc1
InChIInChI=1S/C18H15N3O3/c1-12(14-8-6-13(10-19)7-9-14)20-21-18(22)17-11-23-15-4-2-3-5-16(15)24-17/h2-9,17,20H,1,11H2,(H,21,22)/t17-/m0/s1
InChIKeyYUQYDJLAJVRREV-KRWDZBQOSA-N
MW321.34 g/mol
LogP1.99
Rot. Bonds4

About (3S)-N'-[1-(4-cyanophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

(3S)-N'-[1-(4-cyanophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 2593408) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is (3S)-N'-[1-(4-cyanophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-N'-[1-(4-cyanophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID2593408
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name(3S)-N'-[1-(4-cyanophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESC=C(NNC(=O)[C@@H]1COc2ccccc2O1)c1ccc(C#N)cc1
InChIInChI=1S/C18H15N3O3/c1-12(14-8-6-13(10-19)7-9-14)20-21-18(22)17-11-23-15-4-2-3-5-16(15)24-17/h2-9,17,20H,1,11H2,(H,21,22)/t17-/m0/s1
InChIKeyYUQYDJLAJVRREV-KRWDZBQOSA-N
XLogP1.99
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 4-cyanobenzoate
CID 55313796
(3S)-N'-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2367871
(3R)-N'-[1-(4-imidazol-1-ylphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7040843
potassium N-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamodithioate
CID 23710046
(3R)-N'-[1-[3-(trifluoromethyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2344887
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
(3S)-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7192367
N-(2-cyanopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 54904447
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3665007
N'-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 78803520
4-cyano-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 42994565
N'-(4-ethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 42889119

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-[1-(4-cyanophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of (3S)-N'-[1-(4-cyanophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 2593408) is (3S)-N'-[1-(4-cyanophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for (3S)-N'-[1-(4-cyanophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for (3S)-N'-[1-(4-cyanophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is C=C(NNC(=O)[C@@H]1COc2ccccc2O1)c1ccc(C#N)cc1.
What is the InChIKey of (3S)-N'-[1-(4-cyanophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is YUQYDJLAJVRREV-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-12(14-8-6-13(10-19)7-9-14)20-21-18(22)17-11-23-15-4-2-3-5-16(15)24-17/h2-9,17,20H,1,11H2,(H,21,22)/t17-/m0/s1.
What are the key properties of (3S)-N'-[1-(4-cyanophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
(3S)-N'-[1-(4-cyanophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 321.34 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-[1-(4-cyanophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 2593408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).