ethyl 2-iodo-2-(4-methylphenyl)acetate;ethyl 2-iodo-2-(4-nitrophenyl)acetate

C21H23I2NO6 — CID 175560119

IUPACethyl 2-iodo-2-(4-methylphenyl)acetate;ethyl 2-iodo-2-(4-nitrophenyl)acetate
SMILESCCOC(=O)C(I)c1ccc(C)cc1.CCOC(=O)C(I)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13IO2.C10H10INO4/c1-3-14-11(13)10(12)9-6-4-8(2)5-7-9;1-2-16-10(13)9(11)7-3-5-8(6-4-7)12(14)15/h4-7,10H,3H2,1-2H3;3-6,9H,2H2,1H3
InChIKeyARHZNWWULZXQRE-UHFFFAOYSA-N
MW639.22 g/mol
LogP5.67
Rot. Bonds7

About ethyl 2-iodo-2-(4-methylphenyl)acetate;ethyl 2-iodo-2-(4-nitrophenyl)acetate

ethyl 2-iodo-2-(4-methylphenyl)acetate;ethyl 2-iodo-2-(4-nitrophenyl)acetate (PubChem CID 175560119) has the molecular formula C21H23I2NO6 and a molecular weight of 639.22 g/mol. Its IUPAC name is ethyl 2-iodo-2-(4-methylphenyl)acetate;ethyl 2-iodo-2-(4-nitrophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-iodo-2-(4-methylphenyl)acetate;ethyl 2-iodo-2-(4-nitrophenyl)acetate
PubChem CID175560119
Molecular FormulaC21H23I2NO6
Molecular Weight639.22 g/mol
Exact Mass638.96
IUPAC Nameethyl 2-iodo-2-(4-methylphenyl)acetate;ethyl 2-iodo-2-(4-nitrophenyl)acetate
SMILESCCOC(=O)C(I)c1ccc(C)cc1.CCOC(=O)C(I)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13IO2.C10H10INO4/c1-3-14-11(13)10(12)9-6-4-8(2)5-7-9;1-2-16-10(13)9(11)7-3-5-8(6-4-7)12(14)15/h4-7,10H,3H2,1-2H3;3-6,9H,2H2,1H3
InChIKeyARHZNWWULZXQRE-UHFFFAOYSA-N
XLogP5.67
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.22
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
ethyl 2-hydroxy-3-(4-methylanilino)-3-(4-nitrophenyl)propanoate
CID 75066711
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
ethyl (3S)-3-amino-2-fluoro-3-(4-nitrophenyl)propanoate
CID 171245622
ethyl 2-(4-nitrophenyl)hexanoate
CID 67154048
ethyl 4-amino-2-(4-nitrophenyl)butanoate
CID 118348003
ethyl (3R)-3-ethoxy-3-(4-nitrophenyl)propanoate
CID 129379762
ethanol;1-methyl-4-nitrobenzene
CID 91088173
ethyl 2-acetyl-3-(4-nitrophenyl)butanoate
CID 18371049

Frequently Asked Questions

What is the IUPAC name of ethyl 2-iodo-2-(4-methylphenyl)acetate;ethyl 2-iodo-2-(4-nitrophenyl)acetate?
The IUPAC name of ethyl 2-iodo-2-(4-methylphenyl)acetate;ethyl 2-iodo-2-(4-nitrophenyl)acetate (CID 175560119) is ethyl 2-iodo-2-(4-methylphenyl)acetate;ethyl 2-iodo-2-(4-nitrophenyl)acetate.
What is the SMILES notation for ethyl 2-iodo-2-(4-methylphenyl)acetate;ethyl 2-iodo-2-(4-nitrophenyl)acetate?
The canonical SMILES for ethyl 2-iodo-2-(4-methylphenyl)acetate;ethyl 2-iodo-2-(4-nitrophenyl)acetate is CCOC(=O)C(I)c1ccc(C)cc1.CCOC(=O)C(I)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-iodo-2-(4-methylphenyl)acetate;ethyl 2-iodo-2-(4-nitrophenyl)acetate?
The InChIKey is ARHZNWWULZXQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IO2.C10H10INO4/c1-3-14-11(13)10(12)9-6-4-8(2)5-7-9;1-2-16-10(13)9(11)7-3-5-8(6-4-7)12(14)15/h4-7,10H,3H2,1-2H3;3-6,9H,2H2,1H3.
What are the key properties of ethyl 2-iodo-2-(4-methylphenyl)acetate;ethyl 2-iodo-2-(4-nitrophenyl)acetate?
ethyl 2-iodo-2-(4-methylphenyl)acetate;ethyl 2-iodo-2-(4-nitrophenyl)acetate has a molecular weight of 639.22 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-iodo-2-(4-methylphenyl)acetate;ethyl 2-iodo-2-(4-nitrophenyl)acetate is sourced from PubChem (CID 175560119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).