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

C16H14N2O5 — CID 9472746

IUPACN'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2-methylfuran-3-carbohydrazide
SMILESCc1occc1C(=O)NNC(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N2O5/c1-10-12(6-7-21-10)16(20)18-17-15(19)5-3-11-2-4-13-14(8-11)23-9-22-13/h2-8H,9H2,1H3,(H,17,19)(H,18,20)/b5-3+
InChIKeyQJPOYVZMBYWZFK-HWKANZROSA-N
MW314.30 g/mol
LogP1.79
Rot. Bonds3

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

N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2-methylfuran-3-carbohydrazide (PubChem CID 9472746) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2-methylfuran-3-carbohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2-methylfuran-3-carbohydrazide
PubChem CID9472746
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC NameN'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2-methylfuran-3-carbohydrazide
SMILESCc1occc1C(=O)NNC(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N2O5/c1-10-12(6-7-21-10)16(20)18-17-15(19)5-3-11-2-4-13-14(8-11)23-9-22-13/h2-8H,9H2,1H3,(H,17,19)(H,18,20)/b5-3+
InChIKeyQJPOYVZMBYWZFK-HWKANZROSA-N
XLogP1.79
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2-methylfuran-3-carbohydrazide?
The IUPAC name of N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2-methylfuran-3-carbohydrazide (CID 9472746) is N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2-methylfuran-3-carbohydrazide.
What is the SMILES notation for N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2-methylfuran-3-carbohydrazide?
The canonical SMILES for N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2-methylfuran-3-carbohydrazide is Cc1occc1C(=O)NNC(=O)/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2-methylfuran-3-carbohydrazide?
The InChIKey is QJPOYVZMBYWZFK-HWKANZROSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-10-12(6-7-21-10)16(20)18-17-15(19)5-3-11-2-4-13-14(8-11)23-9-22-13/h2-8H,9H2,1H3,(H,17,19)(H,18,20)/b5-3+.
What are the key properties of N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2-methylfuran-3-carbohydrazide?
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2-methylfuran-3-carbohydrazide has a molecular weight of 314.30 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2-methylfuran-3-carbohydrazide is sourced from PubChem (CID 9472746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).