(2-acetyloxy-3,5-dinitrophenyl) acetate

C10H8N2O8 — CID 19389181

IUPAC(2-acetyloxy-3,5-dinitrophenyl) acetate
SMILESCC(=O)Oc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(C)=O
InChIInChI=1S/C10H8N2O8/c1-5(13)19-9-4-7(11(15)16)3-8(12(17)18)10(9)20-6(2)14/h3-4H,1-2H3
InChIKeyILPPXXONOPVBRH-UHFFFAOYSA-N
MW284.18 g/mol
LogP1.35
Rot. Bonds4

About (2-acetyloxy-3,5-dinitrophenyl) acetate

(2-acetyloxy-3,5-dinitrophenyl) acetate (PubChem CID 19389181) has the molecular formula C10H8N2O8 and a molecular weight of 284.18 g/mol. Its IUPAC name is (2-acetyloxy-3,5-dinitrophenyl) acetate.

Molecular Properties

Compound Name(2-acetyloxy-3,5-dinitrophenyl) acetate
PubChem CID19389181
Molecular FormulaC10H8N2O8
Molecular Weight284.18 g/mol
Exact Mass284.03
IUPAC Name(2-acetyloxy-3,5-dinitrophenyl) acetate
SMILESCC(=O)Oc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(C)=O
InChIInChI=1S/C10H8N2O8/c1-5(13)19-9-4-7(11(15)16)3-8(12(17)18)10(9)20-6(2)14/h3-4H,1-2H3
InChIKeyILPPXXONOPVBRH-UHFFFAOYSA-N
XLogP1.35
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.18
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[2-methyl-4,6-bis[oxido(oxo)(15N)(15N)azaniumyl]phenyl] acetate
CID 10421833
(2,6-dichloro-4-nitrophenyl) acetate
CID 53440733
[2-acetyloxy-5-(2-fluorobenzoyl)-3-nitrophenyl] acetate
CID 21459118
(2-iodo-5-nitrophenyl) acetate
CID 11347338
(4-cyano-2-methoxy-6-nitrophenyl) acetate
CID 19622649
(2,3,6-trimethyl-4-nitrophenyl) acetate
CID 87545225
(2,4-difluoro-5-nitrophenyl) acetate
CID 174766654
4-acetyloxy-3-nitrobenzenesulfonic acid
CID 71346838
2-acetyloxy-5-methyl-3-nitrobenzoic acid
CID 50883043
[5-(1,3-dioxolan-2-yl)-2-methoxy-3-nitrophenyl] acetate
CID 12928000
(2-chloro-4-nitrophenyl) acetate
CID 14345185
2-methoxy-3,5-dinitrobenzoic acid
CID 606681

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-3,5-dinitrophenyl) acetate?
The IUPAC name of (2-acetyloxy-3,5-dinitrophenyl) acetate (CID 19389181) is (2-acetyloxy-3,5-dinitrophenyl) acetate.
What is the SMILES notation for (2-acetyloxy-3,5-dinitrophenyl) acetate?
The canonical SMILES for (2-acetyloxy-3,5-dinitrophenyl) acetate is CC(=O)Oc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(C)=O.
What is the InChIKey of (2-acetyloxy-3,5-dinitrophenyl) acetate?
The InChIKey is ILPPXXONOPVBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O8/c1-5(13)19-9-4-7(11(15)16)3-8(12(17)18)10(9)20-6(2)14/h3-4H,1-2H3.
What are the key properties of (2-acetyloxy-3,5-dinitrophenyl) acetate?
(2-acetyloxy-3,5-dinitrophenyl) acetate has a molecular weight of 284.18 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-3,5-dinitrophenyl) acetate is sourced from PubChem (CID 19389181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).