1-(7-nitro-2-oxo-1,3-benzodioxol-5-yl)ethyl acetate

C11H9NO7 — CID 118563823

IUPAC1-(7-nitro-2-oxo-1,3-benzodioxol-5-yl)ethyl acetate
SMILESCC(=O)OC(C)c1cc([N+](=O)[O-])c2oc(=O)oc2c1
InChIInChI=1S/C11H9NO7/c1-5(17-6(2)13)7-3-8(12(15)16)10-9(4-7)18-11(14)19-10/h3-5H,1-2H3
InChIKeyIFDIVVYKTXDZDC-UHFFFAOYSA-N
MW267.19 g/mol
LogP1.92
Rot. Bonds3

About 1-(7-nitro-2-oxo-1,3-benzodioxol-5-yl)ethyl acetate

1-(7-nitro-2-oxo-1,3-benzodioxol-5-yl)ethyl acetate (PubChem CID 118563823) has the molecular formula C11H9NO7 and a molecular weight of 267.19 g/mol. Its IUPAC name is 1-(7-nitro-2-oxo-1,3-benzodioxol-5-yl)ethyl acetate.

Molecular Properties

Compound Name1-(7-nitro-2-oxo-1,3-benzodioxol-5-yl)ethyl acetate
PubChem CID118563823
Molecular FormulaC11H9NO7
Molecular Weight267.19 g/mol
Exact Mass267.04
IUPAC Name1-(7-nitro-2-oxo-1,3-benzodioxol-5-yl)ethyl acetate
SMILESCC(=O)OC(C)c1cc([N+](=O)[O-])c2oc(=O)oc2c1
InChIInChI=1S/C11H9NO7/c1-5(17-6(2)13)7-3-8(12(15)16)10-9(4-7)18-11(14)19-10/h3-5H,1-2H3
InChIKeyIFDIVVYKTXDZDC-UHFFFAOYSA-N
XLogP1.92
TPSA112.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.19
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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CID 175007051
1-(4-bromo-2-nitrophenyl)ethyl acetate
CID 174400774
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CID 164999126
(3-nitro-2-oxochromen-6-yl) acetate
CID 10014936
[acetyloxy-(4-methoxy-3-nitrophenyl)methyl] acetate
CID 824269
[(1R)-1-[3-[(1R)-1-acetyloxyethyl]phenyl]ethyl] acetate
CID 11776874
1-(3,4-dinitrophenyl)ethyl prop-2-enoate
CID 88709141
[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] acetate
CID 102127069
(5-bromo-2-nitro-N-propan-2-ylanilino) acetate
CID 57124480
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
[acetyloxy-(2,4-dichloro-5-nitrophenyl)methyl] acetate
CID 102066979
1-(4-methylsulfonylphenyl)ethyl acetate
CID 174500289

Frequently Asked Questions

What is the IUPAC name of 1-(7-nitro-2-oxo-1,3-benzodioxol-5-yl)ethyl acetate?
The IUPAC name of 1-(7-nitro-2-oxo-1,3-benzodioxol-5-yl)ethyl acetate (CID 118563823) is 1-(7-nitro-2-oxo-1,3-benzodioxol-5-yl)ethyl acetate.
What is the SMILES notation for 1-(7-nitro-2-oxo-1,3-benzodioxol-5-yl)ethyl acetate?
The canonical SMILES for 1-(7-nitro-2-oxo-1,3-benzodioxol-5-yl)ethyl acetate is CC(=O)OC(C)c1cc([N+](=O)[O-])c2oc(=O)oc2c1.
What is the InChIKey of 1-(7-nitro-2-oxo-1,3-benzodioxol-5-yl)ethyl acetate?
The InChIKey is IFDIVVYKTXDZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO7/c1-5(17-6(2)13)7-3-8(12(15)16)10-9(4-7)18-11(14)19-10/h3-5H,1-2H3.
What are the key properties of 1-(7-nitro-2-oxo-1,3-benzodioxol-5-yl)ethyl acetate?
1-(7-nitro-2-oxo-1,3-benzodioxol-5-yl)ethyl acetate has a molecular weight of 267.19 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-nitro-2-oxo-1,3-benzodioxol-5-yl)ethyl acetate is sourced from PubChem (CID 118563823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).