3-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)propanamide

C16H14N2O5 — CID 18121776

IUPAC3-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14N2O5/c19-16(17-12-3-5-13(6-4-12)18(20)21)8-2-11-1-7-14-15(9-11)23-10-22-14/h1,3-7,9H,2,8,10H2,(H,17,19)
InChIKeyCGLFDKAEJRLLLW-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.89
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)propanamide

3-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)propanamide (PubChem CID 18121776) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)propanamide
PubChem CID18121776
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14N2O5/c19-16(17-12-3-5-13(6-4-12)18(20)21)8-2-11-1-7-14-15(9-11)23-10-22-14/h1,3-7,9H,2,8,10H2,(H,17,19)
InChIKeyCGLFDKAEJRLLLW-UHFFFAOYSA-N
XLogP2.89
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1,3-benzodioxol-5-ylmethyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium
CID 8746156
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 22199749
N-[4-[3-(1,3-benzodioxol-5-yl)propanoylamino]phenyl]-2,2-dimethylpropanamide
CID 24641729
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-iodophenyl)propanamide
CID 17488745
3-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)propanamide
CID 28713210
3-(1,3-benzodioxol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 41388418
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
N-(1,3-benzodioxol-5-yl)-3-(4-sulfamoylphenyl)propanamide
CID 27648509
N-(1,3-benzodioxol-5-yl)-3-pyridin-4-ylpropanamide
CID 110468454
3-(1,3-benzodioxol-5-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]propanamide
CID 17421203
N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide
CID 758504
N-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]phenyl]-2-methylpropanamide
CID 55609804

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)propanamide (CID 18121776) is 3-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)propanamide is O=C(CCc1ccc2c(c1)OCO2)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)propanamide?
The InChIKey is CGLFDKAEJRLLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c19-16(17-12-3-5-13(6-4-12)18(20)21)8-2-11-1-7-14-15(9-11)23-10-22-14/h1,3-7,9H,2,8,10H2,(H,17,19).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)propanamide?
3-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)propanamide has a molecular weight of 314.30 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 18121776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).