2-(2-formyl-6-iodo-4-nitrophenoxy)propanoic acid

C10H8INO6 — CID 4763779

IUPAC2-(2-formyl-6-iodo-4-nitrophenoxy)propanoic acid
SMILESCC(Oc1c(I)cc([N+](=O)[O-])cc1C=O)C(=O)O
InChIInChI=1S/C10H8INO6/c1-5(10(14)15)18-9-6(4-13)2-7(12(16)17)3-8(9)11/h2-5H,1H3,(H,14,15)
InChIKeyWMMVMAYKZHUBDV-UHFFFAOYSA-N
MW365.08 g/mol
LogP1.86
Rot. Bonds5

About 2-(2-formyl-6-iodo-4-nitrophenoxy)propanoic acid

2-(2-formyl-6-iodo-4-nitrophenoxy)propanoic acid (PubChem CID 4763779) has the molecular formula C10H8INO6 and a molecular weight of 365.08 g/mol. Its IUPAC name is 2-(2-formyl-6-iodo-4-nitrophenoxy)propanoic acid.

Molecular Properties

Compound Name2-(2-formyl-6-iodo-4-nitrophenoxy)propanoic acid
PubChem CID4763779
Molecular FormulaC10H8INO6
Molecular Weight365.08 g/mol
Exact Mass364.94
IUPAC Name2-(2-formyl-6-iodo-4-nitrophenoxy)propanoic acid
SMILESCC(Oc1c(I)cc([N+](=O)[O-])cc1C=O)C(=O)O
InChIInChI=1S/C10H8INO6/c1-5(10(14)15)18-9-6(4-13)2-7(12(16)17)3-8(9)11/h2-5H,1H3,(H,14,15)
InChIKeyWMMVMAYKZHUBDV-UHFFFAOYSA-N
XLogP1.86
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.08
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

(2R)-2-(2-formyl-6-methoxy-4-nitrophenoxy)propanoic acid
CID 1494514
(2S)-2-(2-ethoxy-6-formyl-4-nitrophenoxy)propanoate
CID 7364294
2-(difluoromethoxy)-3-formyl-5-nitrobenzoic acid
CID 171027609
3-ethoxy-5-nitro-2-propan-2-yloxybenzaldehyde
CID 100582251
(2S)-2-(4-nitrophenoxy)propanoic acid
CID 7922614
3-formyl-2-methoxy-5-nitrobenzamide
CID 171022744
2,6-diiodo-4-nitrobenzaldehyde
CID 21468410
3-formyl-2-iodo-5-nitrobenzamide
CID 171016570
(2R)-2-(2-bromo-5-nitrophenoxy)propanoic acid
CID 103338288
3-formyl-2-hydroxy-5-nitrobenzoic acid
CID 23423382
2-(2-hydroxypropoxy)-5-nitrobenzaldehyde
CID 60884121
2-(4-chloro-2-fluoro-6-nitrophenoxy)propanoic acid
CID 134497457

Frequently Asked Questions

What is the IUPAC name of 2-(2-formyl-6-iodo-4-nitrophenoxy)propanoic acid?
The IUPAC name of 2-(2-formyl-6-iodo-4-nitrophenoxy)propanoic acid (CID 4763779) is 2-(2-formyl-6-iodo-4-nitrophenoxy)propanoic acid.
What is the SMILES notation for 2-(2-formyl-6-iodo-4-nitrophenoxy)propanoic acid?
The canonical SMILES for 2-(2-formyl-6-iodo-4-nitrophenoxy)propanoic acid is CC(Oc1c(I)cc([N+](=O)[O-])cc1C=O)C(=O)O.
What is the InChIKey of 2-(2-formyl-6-iodo-4-nitrophenoxy)propanoic acid?
The InChIKey is WMMVMAYKZHUBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8INO6/c1-5(10(14)15)18-9-6(4-13)2-7(12(16)17)3-8(9)11/h2-5H,1H3,(H,14,15).
What are the key properties of 2-(2-formyl-6-iodo-4-nitrophenoxy)propanoic acid?
2-(2-formyl-6-iodo-4-nitrophenoxy)propanoic acid has a molecular weight of 365.08 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-formyl-6-iodo-4-nitrophenoxy)propanoic acid is sourced from PubChem (CID 4763779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).