(2S)-N-(1,3-benzodioxol-5-yl)-2-(3-nitrophenoxy)propanamide

C16H14N2O6 — CID 7865185

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-(3-nitrophenoxy)propanamide
SMILESC[C@H](Oc1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N2O6/c1-10(24-13-4-2-3-12(8-13)18(20)21)16(19)17-11-5-6-14-15(7-11)23-9-22-14/h2-8,10H,9H2,1H3,(H,17,19)/t10-/m0/s1
InChIKeySXQJXPPTOAVYPX-JTQLQIEISA-N
MW330.30 g/mol
LogP2.73
Rot. Bonds5

About (2S)-N-(1,3-benzodioxol-5-yl)-2-(3-nitrophenoxy)propanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-(3-nitrophenoxy)propanamide (PubChem CID 7865185) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-(3-nitrophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-(3-nitrophenoxy)propanamide
PubChem CID7865185
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-(3-nitrophenoxy)propanamide
SMILESC[C@H](Oc1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N2O6/c1-10(24-13-4-2-3-12(8-13)18(20)21)16(19)17-11-5-6-14-15(7-11)23-9-22-14/h2-8,10H,9H2,1H3,(H,17,19)/t10-/m0/s1
InChIKeySXQJXPPTOAVYPX-JTQLQIEISA-N
XLogP2.73
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 52.73
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

(2R)-N-(1,3-benzodioxol-5-yl)-2-(3-nitrophenoxy)propanamide
CID 7865187
(2R)-2-(1,3-benzodioxol-5-ylamino)-N-(3-nitrophenyl)propanamide
CID 2466995
N-(1,3-benzodioxol-5-yl)-2-(3-ethylphenoxy)propanamide
CID 53266903
2-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17475615
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7504361
4-[[(2S)-2-(3-nitrophenoxy)propanoyl]amino]benzamide
CID 7865285
(2S)-N-(4-ethylphenyl)-2-(3-nitrophenoxy)propanamide
CID 7864960
(2S)-2-(3-methoxyphenoxy)-N-(3-nitrophenyl)propanamide
CID 30377777
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-bromophenoxy)propanamide
CID 7477288
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8562055
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-nitro-1H-pyrrole-2-carboxylate
CID 9454027

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-(3-nitrophenoxy)propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-(3-nitrophenoxy)propanamide (CID 7865185) is (2S)-N-(1,3-benzodioxol-5-yl)-2-(3-nitrophenoxy)propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-(3-nitrophenoxy)propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-(3-nitrophenoxy)propanamide is C[C@H](Oc1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-(3-nitrophenoxy)propanamide?
The InChIKey is SXQJXPPTOAVYPX-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14N2O6/c1-10(24-13-4-2-3-12(8-13)18(20)21)16(19)17-11-5-6-14-15(7-11)23-9-22-14/h2-8,10H,9H2,1H3,(H,17,19)/t10-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-(3-nitrophenoxy)propanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-(3-nitrophenoxy)propanamide has a molecular weight of 330.30 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-(3-nitrophenoxy)propanamide is sourced from PubChem (CID 7865185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).