N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-nitrophenoxy)acetamide

C18H18N2O6 — CID 31675916

IUPACN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-nitrophenoxy)acetamide
SMILESC[C@@H](NC(=O)COc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18N2O6/c1-12(13-5-6-16-17(9-13)25-8-7-24-16)19-18(21)11-26-15-4-2-3-14(10-15)20(22)23/h2-6,9-10,12H,7-8,11H2,1H3,(H,19,21)/t12-/m1/s1
InChIKeyOVLZYDUNNNBTFM-GFCCVEGCSA-N
MW358.35 g/mol
LogP2.62
Rot. Bonds6

About N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-nitrophenoxy)acetamide

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-nitrophenoxy)acetamide (PubChem CID 31675916) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-nitrophenoxy)acetamide
PubChem CID31675916
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-nitrophenoxy)acetamide
SMILESC[C@@H](NC(=O)COc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18N2O6/c1-12(13-5-6-16-17(9-13)25-8-7-24-16)19-18(21)11-26-15-4-2-3-14(10-15)20(22)23/h2-6,9-10,12H,7-8,11H2,1H3,(H,19,21)/t12-/m1/s1
InChIKeyOVLZYDUNNNBTFM-GFCCVEGCSA-N
XLogP2.62
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.62
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

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-phenoxyacetamide
CID 92540665
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-ethylphenoxy)acetamide
CID 43019131
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methoxy-4-nitrophenoxy)acetamide
CID 48849646
N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-2-(3-nitrophenoxy)acetamide
CID 46417474
N-[(2R)-3-methylbutan-2-yl]-2-(3-nitrophenoxy)acetamide
CID 7865052
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 133164974
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760854
N-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55360649
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-ethoxyacetamide
CID 95358538
2-(3-chlorophenoxy)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 9013167
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methoxyphenyl)acetamide
CID 18114855
2-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid
CID 43469185

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-nitrophenoxy)acetamide?
The IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-nitrophenoxy)acetamide (CID 31675916) is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-nitrophenoxy)acetamide?
The canonical SMILES for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-nitrophenoxy)acetamide is C[C@@H](NC(=O)COc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-nitrophenoxy)acetamide?
The InChIKey is OVLZYDUNNNBTFM-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-12(13-5-6-16-17(9-13)25-8-7-24-16)19-18(21)11-26-15-4-2-3-14(10-15)20(22)23/h2-6,9-10,12H,7-8,11H2,1H3,(H,19,21)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-nitrophenoxy)acetamide?
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-nitrophenoxy)acetamide has a molecular weight of 358.35 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-nitrophenoxy)acetamide is sourced from PubChem (CID 31675916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).