3-(1,3-benzodioxol-5-ylamino)-1-(3-nitrophenyl)propan-1-one

C16H14N2O5 — CID 4087773

IUPAC3-(1,3-benzodioxol-5-ylamino)-1-(3-nitrophenyl)propan-1-one
SMILESO=C(CCNc1ccc2c(c1)OCO2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O5/c19-14(11-2-1-3-13(8-11)18(20)21)6-7-17-12-4-5-15-16(9-12)23-10-22-15/h1-5,8-9,17H,6-7,10H2
InChIKeyAWYYBGWAWXNIPZ-UHFFFAOYSA-N
MW314.30 g/mol
LogP3.01
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylamino)-1-(3-nitrophenyl)propan-1-one

3-(1,3-benzodioxol-5-ylamino)-1-(3-nitrophenyl)propan-1-one (PubChem CID 4087773) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-1-(3-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-1-(3-nitrophenyl)propan-1-one
PubChem CID4087773
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-1-(3-nitrophenyl)propan-1-one
SMILESO=C(CCNc1ccc2c(c1)OCO2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O5/c19-14(11-2-1-3-13(8-11)18(20)21)6-7-17-12-4-5-15-16(9-12)23-10-22-15/h1-5,8-9,17H,6-7,10H2
InChIKeyAWYYBGWAWXNIPZ-UHFFFAOYSA-N
XLogP3.01
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-nitrophenyl)-3-[4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]anilino]propan-1-one
CID 100817189
1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)propan-1-one
CID 5298907
3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)propan-1-one
CID 4251208
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
N-(1,3-benzodioxol-5-ylmethylideneamino)-3-nitrobenzamide
CID 590072
(2R)-2-(1,3-benzodioxol-5-ylamino)-N-(3-nitrophenyl)propanamide
CID 2466995
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2622390
3-(3-nitroanilino)propanoic acid
CID 3428930
4-bromo-1-(3-nitrophenyl)butan-1-one
CID 146315331
5-(3-nitrophenyl)-1,3-benzodioxole
CID 71197366
3-(3-nitroanilino)propanamide
CID 21238871
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-nitrophenyl)acetamide
CID 86060341

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-(3-nitrophenyl)propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-(3-nitrophenyl)propan-1-one (CID 4087773) is 3-(1,3-benzodioxol-5-ylamino)-1-(3-nitrophenyl)propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-1-(3-nitrophenyl)propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-1-(3-nitrophenyl)propan-1-one is O=C(CCNc1ccc2c(c1)OCO2)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-1-(3-nitrophenyl)propan-1-one?
The InChIKey is AWYYBGWAWXNIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c19-14(11-2-1-3-13(8-11)18(20)21)6-7-17-12-4-5-15-16(9-12)23-10-22-15/h1-5,8-9,17H,6-7,10H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-1-(3-nitrophenyl)propan-1-one?
3-(1,3-benzodioxol-5-ylamino)-1-(3-nitrophenyl)propan-1-one has a molecular weight of 314.30 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylamino)-1-(3-nitrophenyl)propan-1-one is sourced from PubChem (CID 4087773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).