(2-nitrophenyl) 2-(4-nitrophenoxy)acetate

C14H10N2O7 — CID 3340763

IUPAC(2-nitrophenyl) 2-(4-nitrophenoxy)acetate
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H10N2O7/c17-14(23-13-4-2-1-3-12(13)16(20)21)9-22-11-7-5-10(6-8-11)15(18)19/h1-8H,9H2
InChIKeyTZGCCCVTSUDETF-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.49
Rot. Bonds6

About (2-nitrophenyl) 2-(4-nitrophenoxy)acetate

(2-nitrophenyl) 2-(4-nitrophenoxy)acetate (PubChem CID 3340763) has the molecular formula C14H10N2O7 and a molecular weight of 318.24 g/mol. Its IUPAC name is (2-nitrophenyl) 2-(4-nitrophenoxy)acetate.

Molecular Properties

Compound Name(2-nitrophenyl) 2-(4-nitrophenoxy)acetate
PubChem CID3340763
Molecular FormulaC14H10N2O7
Molecular Weight318.24 g/mol
Exact Mass318.05
IUPAC Name(2-nitrophenyl) 2-(4-nitrophenoxy)acetate
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H10N2O7/c17-14(23-13-4-2-1-3-12(13)16(20)21)9-22-11-7-5-10(6-8-11)15(18)19/h1-8H,9H2
InChIKeyTZGCCCVTSUDETF-UHFFFAOYSA-N
XLogP2.49
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.49
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-benzoylphenyl) 2-(4-nitrophenoxy)acetate
CID 1069094
(4-iodophenyl) 2-(2-nitrophenoxy)acetate
CID 7924345
(2-fluorophenyl) 2-(2-nitrophenoxy)acetate
CID 7900804
(4-chloro-2-nitrophenyl) 2-phenoxyacetate
CID 4287531
(4-butan-2-ylphenyl) 2-(4-nitrophenoxy)acetate
CID 5118390
(2-chloro-4-nitrophenyl) 2-(4-benzoylphenoxy)acetate
CID 8881767
(4-nitrophenyl) 2-(2-nitrophenyl)sulfanylacetate
CID 4510777
(4-bromo-2-propan-2-ylphenyl) 2-(4-nitrophenoxy)acetate
CID 17188148
(4-chloro-3-ethylphenyl) 2-(2-nitrophenoxy)acetate
CID 8920644
1-(4-nitrophenoxy)-3-phenylpropan-2-one
CID 61031518
(2-nitrophenyl) pent-4-ynoate
CID 137365147
(4-nitrophenyl) 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 4213554

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl) 2-(4-nitrophenoxy)acetate?
The IUPAC name of (2-nitrophenyl) 2-(4-nitrophenoxy)acetate (CID 3340763) is (2-nitrophenyl) 2-(4-nitrophenoxy)acetate.
What is the SMILES notation for (2-nitrophenyl) 2-(4-nitrophenoxy)acetate?
The canonical SMILES for (2-nitrophenyl) 2-(4-nitrophenoxy)acetate is O=C(COc1ccc([N+](=O)[O-])cc1)Oc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl) 2-(4-nitrophenoxy)acetate?
The InChIKey is TZGCCCVTSUDETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O7/c17-14(23-13-4-2-1-3-12(13)16(20)21)9-22-11-7-5-10(6-8-11)15(18)19/h1-8H,9H2.
What are the key properties of (2-nitrophenyl) 2-(4-nitrophenoxy)acetate?
(2-nitrophenyl) 2-(4-nitrophenoxy)acetate has a molecular weight of 318.24 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl) 2-(4-nitrophenoxy)acetate is sourced from PubChem (CID 3340763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).