N'-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

C16H13N3O6 — CID 9334062

IUPACN'-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESO=C(NNC(=O)c1ccc2c(c1)OCCO2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O6/c20-15(10-2-1-3-12(8-10)19(22)23)17-18-16(21)11-4-5-13-14(9-11)25-7-6-24-13/h1-5,8-9H,6-7H2,(H,17,20)(H,18,21)
InChIKeyFXBSYYRBERTUQK-UHFFFAOYSA-N
MW343.30 g/mol
LogP1.44
Rot. Bonds3

About N'-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

N'-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 9334062) 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-6-carbohydrazide.

Molecular Properties

Compound NameN'-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
PubChem CID9334062
Molecular FormulaC16H13N3O6
Molecular Weight343.30 g/mol
Exact Mass343.08
IUPAC NameN'-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESO=C(NNC(=O)c1ccc2c(c1)OCCO2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O6/c20-15(10-2-1-3-12(8-10)19(22)23)17-18-16(21)11-4-5-13-14(9-11)25-7-6-24-13/h1-5,8-9H,6-7H2,(H,17,20)(H,18,21)
InChIKeyFXBSYYRBERTUQK-UHFFFAOYSA-N
XLogP1.44
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 ≤ 51.44
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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Related Compounds

N'-[2-(4-nitrophenyl)acetyl]-1,3-benzodioxole-5-carbohydrazide
CID 840764
(Z)-N'-(1-(4-nitrophenyl)ethylidene)-2,3-dihydrobenzo[b][1,4]dioxine-6-carbohydrazide
CID 5400900
N-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6883246
4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-2-ethoxyphenyl 3-nitrobenzoate
CID 2921851
N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 880716
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5341256
3,4-dimethoxy-N'-phenylbenzohydrazide
CID 795526
N''-p-toluoyl-2,3-dihydro-1,4-benzodioxin-6-carbohydrazide
CID 2114814
4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl 3-nitrobenzoate
CID 3792953
Methyl 3-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-5-nitrobenzoate
CID 3907079
N'-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 4115663
N'-[4-(benzyloxy)-3-methoxybenzylidene]-3-nitrobenzohydrazide
CID 5339707

Frequently Asked Questions

What is the IUPAC name of N'-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The IUPAC name of N'-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 9334062) is N'-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.
What is the SMILES notation for N'-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The canonical SMILES for N'-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is O=C(NNC(=O)c1ccc2c(c1)OCCO2)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N'-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The InChIKey is FXBSYYRBERTUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O6/c20-15(10-2-1-3-12(8-10)19(22)23)17-18-16(21)11-4-5-13-14(9-11)25-7-6-24-13/h1-5,8-9H,6-7H2,(H,17,20)(H,18,21).
What are the key properties of N'-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
N'-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 343.30 g/mol, XLogP of 1.44, 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-6-carbohydrazide is sourced from PubChem (CID 9334062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).