N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

C18H15N3O6 — CID 90643720

IUPACN'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H15N3O6/c22-17(7-4-12-2-1-3-14(10-12)21(24)25)19-20-18(23)13-5-6-15-16(11-13)27-9-8-26-15/h1-7,10-11H,8-9H2,(H,19,22)(H,20,23)/b7-4+
InChIKeyDGVGLURAKIWTCE-QPJJXVBHSA-N
MW369.33 g/mol
LogP1.84
Rot. Bonds4

About N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 90643720) has the molecular formula C18H15N3O6 and a molecular weight of 369.33 g/mol. Its IUPAC name is N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
PubChem CID90643720
Molecular FormulaC18H15N3O6
Molecular Weight369.33 g/mol
Exact Mass369.10
IUPAC NameN'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H15N3O6/c22-17(7-4-12-2-1-3-14(10-12)21(24)25)19-20-18(23)13-5-6-15-16(11-13)27-9-8-26-15/h1-7,10-11H,8-9H2,(H,19,22)(H,20,23)/b7-4+
InChIKeyDGVGLURAKIWTCE-QPJJXVBHSA-N
XLogP1.84
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The IUPAC name of N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 90643720) is N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.
What is the SMILES notation for N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The canonical SMILES for N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)NNC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The InChIKey is DGVGLURAKIWTCE-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H15N3O6/c22-17(7-4-12-2-1-3-14(10-12)21(24)25)19-20-18(23)13-5-6-15-16(11-13)27-9-8-26-15/h1-7,10-11H,8-9H2,(H,19,22)(H,20,23)/b7-4+.
What are the key properties of N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 369.33 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 90643720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).