N'-[2-(4-nitrophenyl)acetyl]-1,3-benzodioxole-5-carbohydrazide

C16H13N3O6 — CID 840764

IUPACN'-[2-(4-nitrophenyl)acetyl]-1,3-benzodioxole-5-carbohydrazide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H13N3O6/c20-15(7-10-1-4-12(5-2-10)19(22)23)17-18-16(21)11-3-6-13-14(8-11)25-9-24-13/h1-6,8H,7,9H2,(H,17,20)(H,18,21)
InChIKeyNVZXMAZVPYQWKR-UHFFFAOYSA-N
MW343.30 g/mol
LogP1.33
Rot. Bonds4

About N'-[2-(4-nitrophenyl)acetyl]-1,3-benzodioxole-5-carbohydrazide

N'-[2-(4-nitrophenyl)acetyl]-1,3-benzodioxole-5-carbohydrazide (PubChem CID 840764) has the molecular formula C16H13N3O6 and a molecular weight of 343.30 g/mol. Its IUPAC name is N'-[2-(4-nitrophenyl)acetyl]-1,3-benzodioxole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(4-nitrophenyl)acetyl]-1,3-benzodioxole-5-carbohydrazide
PubChem CID840764
Molecular FormulaC16H13N3O6
Molecular Weight343.30 g/mol
Exact Mass343.08
IUPAC NameN'-[2-(4-nitrophenyl)acetyl]-1,3-benzodioxole-5-carbohydrazide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H13N3O6/c20-15(7-10-1-4-12(5-2-10)19(22)23)17-18-16(21)11-3-6-13-14(8-11)25-9-24-13/h1-6,8H,7,9H2,(H,17,20)(H,18,21)
InChIKeyNVZXMAZVPYQWKR-UHFFFAOYSA-N
XLogP1.33
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 51.33
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'}

Analyze N'-[2-(4-nitrophenyl)acetyl]-1,3-benzodioxole-5-carbohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-Benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 5383850
N'-[(1Z)-1-(3-nitrophenyl)ethylidene]-1,3-benzodioxole-5-carbohydrazide
CID 5391614
1-(1,3-Benzodioxol-5-yl)-2-(2-nitrophenyl)ethanone
CID 271364
3-methoxy-N'-[(4-nitrophenyl)acetyl]benzohydrazide
CID 795417
3,4-dimethoxy-N'-phenylbenzohydrazide
CID 795526
4-methoxy-N'-[(4-nitrophenyl)acetyl]benzohydrazide
CID 795623
Methyl 3-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-5-nitrobenzoate
CID 3907079
N'-[3-(1,3-benzodioxol-5-yl)-1-methyl-2-propen-1-ylidene]-3-nitrobenzohydrazide
CID 5339694
N'-{(Z)-[5-(4-nitrophenyl)furan-2-yl]methylidene}-1,3-benzodioxole-5-carbohydrazide
CID 5497396
N'-[(1E,2E)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-ylidene]-4-nitrobenzohydrazide
CID 9593445
N'-[(E)-3-(2-nitrophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 90643718
N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 90643724

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-nitrophenyl)acetyl]-1,3-benzodioxole-5-carbohydrazide?
The IUPAC name of N'-[2-(4-nitrophenyl)acetyl]-1,3-benzodioxole-5-carbohydrazide (CID 840764) is N'-[2-(4-nitrophenyl)acetyl]-1,3-benzodioxole-5-carbohydrazide.
What is the SMILES notation for N'-[2-(4-nitrophenyl)acetyl]-1,3-benzodioxole-5-carbohydrazide?
The canonical SMILES for N'-[2-(4-nitrophenyl)acetyl]-1,3-benzodioxole-5-carbohydrazide is O=C(Cc1ccc([N+](=O)[O-])cc1)NNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N'-[2-(4-nitrophenyl)acetyl]-1,3-benzodioxole-5-carbohydrazide?
The InChIKey is NVZXMAZVPYQWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O6/c20-15(7-10-1-4-12(5-2-10)19(22)23)17-18-16(21)11-3-6-13-14(8-11)25-9-24-13/h1-6,8H,7,9H2,(H,17,20)(H,18,21).
What are the key properties of N'-[2-(4-nitrophenyl)acetyl]-1,3-benzodioxole-5-carbohydrazide?
N'-[2-(4-nitrophenyl)acetyl]-1,3-benzodioxole-5-carbohydrazide has a molecular weight of 343.30 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-nitrophenyl)acetyl]-1,3-benzodioxole-5-carbohydrazide is sourced from PubChem (CID 840764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).