N'-(4-amino-3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C16H14N4O6 — CID 24980654

IUPACN'-(4-amino-3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESC1C(OC2=CC=CC=C2O1)C(=O)NNC(=O)C3=CC(=C(C=C3)N)[N+](=O)[O-]
InChIInChI=1S/C16H14N4O6/c17-10-6-5-9(7-11(10)20(23)24)15(21)18-19-16(22)14-8-25-12-3-1-2-4-13(12)26-14/h1-7,14H,8,17H2,(H,18,21)(H,19,22)
InChIKeyYHJJTLAZMCFDEH-UHFFFAOYSA-N
MW358.31 g/mol
LogP1.90
Rot. Bonds2

About N'-(4-amino-3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

N'-(4-amino-3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 24980654) has the molecular formula C16H14N4O6 and a molecular weight of 358.31 g/mol. Its IUPAC name is N'-(4-amino-3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound NameN'-(4-amino-3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID24980654
Molecular FormulaC16H14N4O6
Molecular Weight358.31 g/mol
Exact Mass358.09
IUPAC NameN'-(4-amino-3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESC1C(OC2=CC=CC=C2O1)C(=O)NNC(=O)C3=CC(=C(C=C3)N)[N+](=O)[O-]
InChIInChI=1S/C16H14N4O6/c17-10-6-5-9(7-11(10)20(23)24)15(21)18-19-16(22)14-8-25-12-3-1-2-4-13(12)26-14/h1-7,14H,8,17H2,(H,18,21)(H,19,22)
InChIKeyYHJJTLAZMCFDEH-UHFFFAOYSA-N
XLogP1.90
TPSA149.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity553

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 4115663
4-(2,3-Dihydro-1,4-benzodioxin-3-ylmethylamino)-3-nitrobenzamide
CID 5253468
N'-[2-(3-methylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 4635905
[2-[2-(4-Nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 24818385
N'-[2-(4-fluorophenoxy)propanoyl]-4-nitrobenzohydrazide
CID 4820848
[2-[2-(4-Nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842173
N'-[(2S)-2-(2-fluorophenoxy)propanoyl]-3-nitrobenzohydrazide
CID 7927393
N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-3-nitrobenzohydrazide
CID 7927394
N'-[(2S)-2-(2-fluorophenoxy)propanoyl]-4-nitrobenzohydrazide
CID 7927396
N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-4-nitrobenzohydrazide
CID 7927397
N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-nitrobenzohydrazide
CID 7965146
N'-[(2R)-2-(4-fluorophenoxy)propanoyl]-4-nitrobenzohydrazide
CID 7965148

Frequently Asked Questions

What is the IUPAC name of N'-(4-amino-3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of N'-(4-amino-3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 24980654) is N'-(4-amino-3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for N'-(4-amino-3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for N'-(4-amino-3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is C1C(OC2=CC=CC=C2O1)C(=O)NNC(=O)C3=CC(=C(C=C3)N)[N+](=O)[O-].
What is the InChIKey of N'-(4-amino-3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is YHJJTLAZMCFDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O6/c17-10-6-5-9(7-11(10)20(23)24)15(21)18-19-16(22)14-8-25-12-3-1-2-4-13(12)26-14/h1-7,14H,8,17H2,(H,18,21)(H,19,22).
What are the key properties of N'-(4-amino-3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
N'-(4-amino-3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 358.31 g/mol, XLogP of 1.90, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-amino-3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 24980654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).