(4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate

C16H13NO6 — CID 7900912

IUPAC(4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
SMILESO=C(Cc1ccc2c(c1)OCCO2)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO6/c18-16(23-13-4-2-12(3-5-13)17(19)20)10-11-1-6-14-15(9-11)22-8-7-21-14/h1-6,9H,7-8,10H2
InChIKeyZJUWQVXFDMRUCO-UHFFFAOYSA-N
MW315.28 g/mol
LogP2.51
Rot. Bonds4

About (4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate

(4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate (PubChem CID 7900912) has the molecular formula C16H13NO6 and a molecular weight of 315.28 g/mol. Its IUPAC name is (4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
PubChem CID7900912
Molecular FormulaC16H13NO6
Molecular Weight315.28 g/mol
Exact Mass315.07
IUPAC Name(4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
SMILESO=C(Cc1ccc2c(c1)OCCO2)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO6/c18-16(23-13-4-2-12(3-5-13)17(19)20)10-11-1-6-14-15(9-11)22-8-7-21-14/h1-6,9H,7-8,10H2
InChIKeyZJUWQVXFDMRUCO-UHFFFAOYSA-N
XLogP2.51
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 52.51
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) 2-(3,4-dichlorophenyl)acetate
CID 7900958
methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxybenzoate
CID 5214239
[4-(4-fluorobenzoyl)phenyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 7931073
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 7715664
[2-(4-nitrophenoxy)-2-oxoethyl] 2-(4-nitrophenyl)acetate
CID 175037095
[2-(3-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655612
(4-nitrophenyl) 2-[4-bromo-3-(trifluoromethyl)phenyl]acetate
CID 159471385
2-oxopropyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 55324018
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8635201
(2-methoxy-4-methylphenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 26239434
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate
CID 7443094
phenyl 2-(3-nitrophenyl)acetate
CID 86103388

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The IUPAC name of (4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate (CID 7900912) is (4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate.
What is the SMILES notation for (4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The canonical SMILES for (4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate is O=C(Cc1ccc2c(c1)OCCO2)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The InChIKey is ZJUWQVXFDMRUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO6/c18-16(23-13-4-2-12(3-5-13)17(19)20)10-11-1-6-14-15(9-11)22-8-7-21-14/h1-6,9H,7-8,10H2.
What are the key properties of (4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
(4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate has a molecular weight of 315.28 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate is sourced from PubChem (CID 7900912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).