N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide

C17H14N2O4 — CID 6140686

IUPACN'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NNC(=O)c1ccccc1
InChIInChI=1S/C17H14N2O4/c20-16(18-19-17(21)13-4-2-1-3-5-13)9-7-12-6-8-14-15(10-12)23-11-22-14/h1-10H,11H2,(H,18,20)(H,19,21)/b9-7+
InChIKeyPKHMXPJAWQCJIW-VQHVLOKHSA-N
MW310.31 g/mol
LogP1.89
Rot. Bonds3

About N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide

N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide (PubChem CID 6140686) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
PubChem CID6140686
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC NameN'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NNC(=O)c1ccccc1
InChIInChI=1S/C17H14N2O4/c20-16(18-19-17(21)13-4-2-1-3-5-13)9-7-12-6-8-14-15(10-12)23-11-22-14/h1-10H,11H2,(H,18,20)(H,19,21)/b9-7+
InChIKeyPKHMXPJAWQCJIW-VQHVLOKHSA-N
XLogP1.89
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]benzohydrazide
CID 9414776
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide
CID 2469632
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8936940
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2-methylfuran-3-carbohydrazide
CID 9472746
N'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide
CID 9400156
N'-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide
CID 26798718
N'-[3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide
CID 4782873
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)prop-2-enamide
CID 875310
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylmethoxyethyl)prop-2-enamide
CID 99818521
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide?
The IUPAC name of N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide (CID 6140686) is N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide.
What is the SMILES notation for N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide?
The canonical SMILES for N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide is O=C(/C=C/c1ccc2c(c1)OCO2)NNC(=O)c1ccccc1.
What is the InChIKey of N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide?
The InChIKey is PKHMXPJAWQCJIW-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H14N2O4/c20-16(18-19-17(21)13-4-2-1-3-5-13)9-7-12-6-8-14-15(10-12)23-11-22-14/h1-10H,11H2,(H,18,20)(H,19,21)/b9-7+.
What are the key properties of N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide?
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide has a molecular weight of 310.31 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide is sourced from PubChem (CID 6140686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).