(4-iodophenyl) 2-(2-nitrophenoxy)acetate

C14H10INO5 — CID 7924345

IUPAC(4-iodophenyl) 2-(2-nitrophenoxy)acetate
SMILESO=C(COc1ccccc1[N+](=O)[O-])Oc1ccc(I)cc1
InChIInChI=1S/C14H10INO5/c15-10-5-7-11(8-6-10)21-14(17)9-20-13-4-2-1-3-12(13)16(18)19/h1-8H,9H2
InChIKeyVBHNNKCERQJYID-UHFFFAOYSA-N
MW399.14 g/mol
LogP3.18
Rot. Bonds5

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

(4-iodophenyl) 2-(2-nitrophenoxy)acetate (PubChem CID 7924345) has the molecular formula C14H10INO5 and a molecular weight of 399.14 g/mol. Its IUPAC name is (4-iodophenyl) 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name(4-iodophenyl) 2-(2-nitrophenoxy)acetate
PubChem CID7924345
Molecular FormulaC14H10INO5
Molecular Weight399.14 g/mol
Exact Mass398.96
IUPAC Name(4-iodophenyl) 2-(2-nitrophenoxy)acetate
SMILESO=C(COc1ccccc1[N+](=O)[O-])Oc1ccc(I)cc1
InChIInChI=1S/C14H10INO5/c15-10-5-7-11(8-6-10)21-14(17)9-20-13-4-2-1-3-12(13)16(18)19/h1-8H,9H2
InChIKeyVBHNNKCERQJYID-UHFFFAOYSA-N
XLogP3.18
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.14
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-fluorophenyl) 2-(2-nitrophenoxy)acetate
CID 7900804
(4-chloro-3-ethylphenyl) 2-(2-nitrophenoxy)acetate
CID 8920644
(2-nitrophenyl) 2-(4-nitrophenoxy)acetate
CID 3340763
triphenylstannyl 2-(2-nitrophenoxy)acetate
CID 16706573
[2-[2-[[2-[2-(2-nitrophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 16540047
(4-ethoxyphenyl) 2-(4-methoxy-2-nitrophenoxy)acetate
CID 8886693
N-ethyl-2-(2-nitrophenoxy)acetamide
CID 2500383
[2-(1-adamantyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 7788782
(8,9,10-trimethoxy-6-oxobenzo[c]chromen-3-yl) 2-(2-nitrophenoxy)acetate
CID 23851709
N-[4-iodo-2-(trifluoromethyl)phenyl]-2-(2-nitrophenoxy)acetamide
CID 2954028
2-(4-methoxyphenyl)-N'-[2-(2-nitrophenoxy)acetyl]acetohydrazide
CID 4931201
N-(4-ethoxyphenyl)-2-(2-nitrophenoxy)acetamide
CID 717206

Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl) 2-(2-nitrophenoxy)acetate?
The IUPAC name of (4-iodophenyl) 2-(2-nitrophenoxy)acetate (CID 7924345) is (4-iodophenyl) 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for (4-iodophenyl) 2-(2-nitrophenoxy)acetate?
The canonical SMILES for (4-iodophenyl) 2-(2-nitrophenoxy)acetate is O=C(COc1ccccc1[N+](=O)[O-])Oc1ccc(I)cc1.
What is the InChIKey of (4-iodophenyl) 2-(2-nitrophenoxy)acetate?
The InChIKey is VBHNNKCERQJYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10INO5/c15-10-5-7-11(8-6-10)21-14(17)9-20-13-4-2-1-3-12(13)16(18)19/h1-8H,9H2.
What are the key properties of (4-iodophenyl) 2-(2-nitrophenoxy)acetate?
(4-iodophenyl) 2-(2-nitrophenoxy)acetate has a molecular weight of 399.14 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl) 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 7924345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).