N-(6-acetyl-1,3-benzodioxol-5-yl)-2-nitrobenzamide

C16H12N2O6 — CID 926573

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-2-nitrobenzamide
SMILESCC(=O)c1cc2c(cc1NC(=O)c1ccccc1[N+](=O)[O-])OCO2
InChIInChI=1S/C16H12N2O6/c1-9(19)11-6-14-15(24-8-23-14)7-12(11)17-16(20)10-4-2-3-5-13(10)18(21)22/h2-7H,8H2,1H3,(H,17,20)
InChIKeyUABIKBLGAUTFHR-UHFFFAOYSA-N
MW328.28 g/mol
LogP2.78
Rot. Bonds4

About N-(6-acetyl-1,3-benzodioxol-5-yl)-2-nitrobenzamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-nitrobenzamide (PubChem CID 926573) has the molecular formula C16H12N2O6 and a molecular weight of 328.28 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-nitrobenzamide
PubChem CID926573
Molecular FormulaC16H12N2O6
Molecular Weight328.28 g/mol
Exact Mass328.07
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-nitrobenzamide
SMILESCC(=O)c1cc2c(cc1NC(=O)c1ccccc1[N+](=O)[O-])OCO2
InChIInChI=1S/C16H12N2O6/c1-9(19)11-6-14-15(24-8-23-14)7-12(11)17-16(20)10-4-2-3-5-13(10)18(21)22/h2-7H,8H2,1H3,(H,17,20)
InChIKeyUABIKBLGAUTFHR-UHFFFAOYSA-N
XLogP2.78
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 52.78
H-Bond Donors ≤ 51
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

2-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]benzoate
CID 6990078
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-benzamidobenzamide
CID 36753669
N-(6-nitro-1,3-benzodioxol-5-yl)benzamide
CID 60703620
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7234172
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzamide
CID 18089901
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chloro-3-nitroanilino)acetamide
CID 55365204
2-chloro-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)benzamide
CID 5099106
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-fluorobenzamide
CID 7924570
N-[(E)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-2-nitrobenzamide
CID 17384613
2-nitro-N-[3-[(2-nitrobenzoyl)amino]phenyl]benzamide
CID 4524835
N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 2834223
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-propan-2-ylquinoline-4-carboxamide
CID 18198200

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-nitrobenzamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-nitrobenzamide (CID 926573) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-nitrobenzamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-nitrobenzamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-nitrobenzamide is CC(=O)c1cc2c(cc1NC(=O)c1ccccc1[N+](=O)[O-])OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-nitrobenzamide?
The InChIKey is UABIKBLGAUTFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O6/c1-9(19)11-6-14-15(24-8-23-14)7-12(11)17-16(20)10-4-2-3-5-13(10)18(21)22/h2-7H,8H2,1H3,(H,17,20).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-nitrobenzamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-nitrobenzamide has a molecular weight of 328.28 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-nitrobenzamide is sourced from PubChem (CID 926573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).