acetyloxymethyl 4-nitrobenzoate

C10H9NO6 — CID 141015778

IUPACacetyloxymethyl 4-nitrobenzoate
SMILESCC(=O)OCOC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9NO6/c1-7(12)16-6-17-10(13)8-2-4-9(5-3-8)11(14)15/h2-5H,6H2,1H3
InChIKeyPDOLAMHTBORUOM-UHFFFAOYSA-N
MW239.18 g/mol
LogP1.27
Rot. Bonds4

About acetyloxymethyl 4-nitrobenzoate

acetyloxymethyl 4-nitrobenzoate (PubChem CID 141015778) has the molecular formula C10H9NO6 and a molecular weight of 239.18 g/mol. Its IUPAC name is acetyloxymethyl 4-nitrobenzoate.

Molecular Properties

Compound Nameacetyloxymethyl 4-nitrobenzoate
PubChem CID141015778
Molecular FormulaC10H9NO6
Molecular Weight239.18 g/mol
Exact Mass239.04
IUPAC Nameacetyloxymethyl 4-nitrobenzoate
SMILESCC(=O)OCOC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9NO6/c1-7(12)16-6-17-10(13)8-2-4-9(5-3-8)11(14)15/h2-5H,6H2,1H3
InChIKeyPDOLAMHTBORUOM-UHFFFAOYSA-N
XLogP1.27
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.18
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

2-oxobutyl 4-nitrobenzoate
CID 121296257
2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride
CID 12718038
2,2,2-trichloroethyl 4-nitrobenzoate
CID 528017
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
2-cyanoethyl 4-nitrobenzoate
CID 71397538
[(2E,4E)-hexa-2,4-dienyl] 4-nitrobenzoate
CID 44514622
2-(4-nitrobenzoyl)oxyethanesulfonic acid
CID 129061939
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
4-iodobutyl 4-nitrobenzoate
CID 11416781
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
2-butoxyethyl 4-nitrobenzoate
CID 3018330
ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane
CID 159079628

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 4-nitrobenzoate?
The IUPAC name of acetyloxymethyl 4-nitrobenzoate (CID 141015778) is acetyloxymethyl 4-nitrobenzoate.
What is the SMILES notation for acetyloxymethyl 4-nitrobenzoate?
The canonical SMILES for acetyloxymethyl 4-nitrobenzoate is CC(=O)OCOC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of acetyloxymethyl 4-nitrobenzoate?
The InChIKey is PDOLAMHTBORUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO6/c1-7(12)16-6-17-10(13)8-2-4-9(5-3-8)11(14)15/h2-5H,6H2,1H3.
What are the key properties of acetyloxymethyl 4-nitrobenzoate?
acetyloxymethyl 4-nitrobenzoate has a molecular weight of 239.18 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 4-nitrobenzoate is sourced from PubChem (CID 141015778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).