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

C16H13N3O6 — CID 4115663

IUPACN'-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(NNC(=O)C1COc2ccccc2O1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O6/c20-15(10-4-3-5-11(8-10)19(22)23)17-18-16(21)14-9-24-12-6-1-2-7-13(12)25-14/h1-8,14H,9H2,(H,17,20)(H,18,21)
InChIKeyOUQQTWMZHPEXIL-UHFFFAOYSA-N
MW343.30 g/mol
LogP1.20
Rot. Bonds3

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

N'-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 4115663) has the molecular formula C16H13N3O6 and a molecular weight of 343.30 g/mol. Its IUPAC name is N'-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound NameN'-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID4115663
Molecular FormulaC16H13N3O6
Molecular Weight343.30 g/mol
Exact Mass343.08
IUPAC NameN'-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(NNC(=O)C1COc2ccccc2O1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O6/c20-15(10-4-3-5-11(8-10)19(22)23)17-18-16(21)14-9-24-12-6-1-2-7-13(12)25-14/h1-8,14H,9H2,(H,17,20)(H,18,21)
InChIKeyOUQQTWMZHPEXIL-UHFFFAOYSA-N
XLogP1.20
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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'-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of N'-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 4115663) is N'-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for N'-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for N'-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is O=C(NNC(=O)C1COc2ccccc2O1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N'-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is OUQQTWMZHPEXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O6/c20-15(10-4-3-5-11(8-10)19(22)23)17-18-16(21)14-9-24-12-6-1-2-7-13(12)25-14/h1-8,14H,9H2,(H,17,20)(H,18,21).
What are the key properties of N'-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
N'-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 343.30 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 4115663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).