(2-iodo-5-nitrophenyl) acetate

C8H6INO4 — CID 11347338

IUPAC(2-iodo-5-nitrophenyl) acetate
SMILESCC(=O)Oc1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C8H6INO4/c1-5(11)14-8-4-6(10(12)13)2-3-7(8)9/h2-4H,1H3
InChIKeyXBDOXBBOZOGIKM-UHFFFAOYSA-N
MW307.04 g/mol
LogP2.12
Rot. Bonds2

About (2-iodo-5-nitrophenyl) acetate

(2-iodo-5-nitrophenyl) acetate (PubChem CID 11347338) has the molecular formula C8H6INO4 and a molecular weight of 307.04 g/mol. Its IUPAC name is (2-iodo-5-nitrophenyl) acetate.

Molecular Properties

Compound Name(2-iodo-5-nitrophenyl) acetate
PubChem CID11347338
Molecular FormulaC8H6INO4
Molecular Weight307.04 g/mol
Exact Mass306.93
IUPAC Name(2-iodo-5-nitrophenyl) acetate
SMILESCC(=O)Oc1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C8H6INO4/c1-5(11)14-8-4-6(10(12)13)2-3-7(8)9/h2-4H,1H3
InChIKeyXBDOXBBOZOGIKM-UHFFFAOYSA-N
XLogP2.12
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.04
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-4-nitrophenyl) acetate
CID 14345185
2-acetyloxy-5-nitrobenzoic acid
CID 5211294
(2-tert-butyl-4-nitrophenyl) acetate
CID 151212861
(2-acetyloxy-3,5-dinitrophenyl) acetate
CID 19389181
2-iodo-5-nitrobenzoic acid
CID 3848745
[5-(4-nitrophenyl)-1H-pyrazol-4-yl] acetate
CID 91540328
2-(3-fluorophenyl)-2-(2-iodo-5-nitrophenoxy)ethenone
CID 175837385
1-(2-iodo-5-nitrophenyl)propan-1-one
CID 118824443
[3-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl] acetate
CID 108767397
1-iodo-2-methoxy-4-nitrobenzene;2-methoxy-4-nitro-1-(trifluoromethylsulfanyl)benzene
CID 161045341
1-(2-methyl-4-nitrophenyl)ethanone
CID 13043891
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451

Frequently Asked Questions

What is the IUPAC name of (2-iodo-5-nitrophenyl) acetate?
The IUPAC name of (2-iodo-5-nitrophenyl) acetate (CID 11347338) is (2-iodo-5-nitrophenyl) acetate.
What is the SMILES notation for (2-iodo-5-nitrophenyl) acetate?
The canonical SMILES for (2-iodo-5-nitrophenyl) acetate is CC(=O)Oc1cc([N+](=O)[O-])ccc1I.
What is the InChIKey of (2-iodo-5-nitrophenyl) acetate?
The InChIKey is XBDOXBBOZOGIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6INO4/c1-5(11)14-8-4-6(10(12)13)2-3-7(8)9/h2-4H,1H3.
What are the key properties of (2-iodo-5-nitrophenyl) acetate?
(2-iodo-5-nitrophenyl) acetate has a molecular weight of 307.04 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodo-5-nitrophenyl) acetate is sourced from PubChem (CID 11347338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).