2-(4-hydroxy-3-iodo-5-nitrophenyl)acetate

C8H5INO5- — CID 44558895

IUPAC2-(4-hydroxy-3-iodo-5-nitrophenyl)acetate
SMILESO=C([O-])Cc1cc(I)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H6INO5/c9-5-1-4(3-7(11)12)2-6(8(5)13)10(14)15/h1-2,13H,3H2,(H,11,12)/p-1
InChIKeyKPWFDZXSCIFGNO-UHFFFAOYSA-M
MW322.03 g/mol
LogP0.20
Rot. Bonds3

About 2-(4-hydroxy-3-iodo-5-nitrophenyl)acetate

2-(4-hydroxy-3-iodo-5-nitrophenyl)acetate (PubChem CID 44558895) has the molecular formula C8H5INO5- and a molecular weight of 322.03 g/mol. Its IUPAC name is 2-(4-hydroxy-3-iodo-5-nitrophenyl)acetate.

Molecular Properties

Compound Name2-(4-hydroxy-3-iodo-5-nitrophenyl)acetate
PubChem CID44558895
Molecular FormulaC8H5INO5-
Molecular Weight322.03 g/mol
Exact Mass321.92
IUPAC Name2-(4-hydroxy-3-iodo-5-nitrophenyl)acetate
SMILESO=C([O-])Cc1cc(I)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H6INO5/c9-5-1-4(3-7(11)12)2-6(8(5)13)10(14)15/h1-2,13H,3H2,(H,11,12)/p-1
InChIKeyKPWFDZXSCIFGNO-UHFFFAOYSA-M
XLogP0.20
TPSA103.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.03
LogP ≤ 50.20
H-Bond Donors ≤ 51
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'}

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Related Compounds

methyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate
CID 22938302
2-(3-nitro-4-oxidophenyl)acetate
CID 7058138
2-[(2-hydroxy-5-iodo-3-nitrophenyl)methyl]-6-iodo-4-nitrophenol
CID 163603073
CID 154097613
CID 154097613
3-(4-hydroxy-3,5-dinitrophenyl)-2-iminopropanoic acid
CID 135127101
4-chloro-2-[(5-chloro-2-hydroxy-3-iodophenyl)methyl]-6-nitrophenol
CID 12800489
2-[(5-bromo-2-hydroxy-3-iodophenyl)methyl]-4,6-dinitrophenol
CID 12800505
2-[[2-(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]amino]-4-methyl-N-[4-methyl-1-[(5-methyl-1-methylsulfonylhex-1-en-3-yl)amino]-1-oxopentan-2-yl]pentanamide
CID 73226026
2-[[2-(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]amino]-4-methyl-N-[4-methyl-1-[(5-methyl-1-methylsulfonylhexan-3-yl)amino]-1-oxopentan-2-yl]pentanamide
CID 20744616
5-(hydroxymethyl)-3-nitrobenzene-1,2-diol
CID 18990374
cobalt;2,4,6-trinitrophenol
CID 88826081
thorium;2,4,6-trinitrophenol
CID 88723018

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-iodo-5-nitrophenyl)acetate?
The IUPAC name of 2-(4-hydroxy-3-iodo-5-nitrophenyl)acetate (CID 44558895) is 2-(4-hydroxy-3-iodo-5-nitrophenyl)acetate.
What is the SMILES notation for 2-(4-hydroxy-3-iodo-5-nitrophenyl)acetate?
The canonical SMILES for 2-(4-hydroxy-3-iodo-5-nitrophenyl)acetate is O=C([O-])Cc1cc(I)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-hydroxy-3-iodo-5-nitrophenyl)acetate?
The InChIKey is KPWFDZXSCIFGNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6INO5/c9-5-1-4(3-7(11)12)2-6(8(5)13)10(14)15/h1-2,13H,3H2,(H,11,12)/p-1.
What are the key properties of 2-(4-hydroxy-3-iodo-5-nitrophenyl)acetate?
2-(4-hydroxy-3-iodo-5-nitrophenyl)acetate has a molecular weight of 322.03 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-iodo-5-nitrophenyl)acetate is sourced from PubChem (CID 44558895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).