2-cyano-3-(difluoromethoxy)-5-iodobenzoic acid

C9H4F2INO3 — CID 119008884

IUPAC2-cyano-3-(difluoromethoxy)-5-iodobenzoic acid
SMILESN#Cc1c(OC(F)F)cc(I)cc1C(=O)O
InChIInChI=1S/C9H4F2INO3/c10-9(11)16-7-2-4(12)1-5(8(14)15)6(7)3-13/h1-2,9H,(H,14,15)
InChIKeyQHDKSWRUTLMNAS-UHFFFAOYSA-N
MW339.04 g/mol
LogP2.46
Rot. Bonds3

About 2-cyano-3-(difluoromethoxy)-5-iodobenzoic acid

2-cyano-3-(difluoromethoxy)-5-iodobenzoic acid (PubChem CID 119008884) has the molecular formula C9H4F2INO3 and a molecular weight of 339.04 g/mol. Its IUPAC name is 2-cyano-3-(difluoromethoxy)-5-iodobenzoic acid.

Molecular Properties

Compound Name2-cyano-3-(difluoromethoxy)-5-iodobenzoic acid
PubChem CID119008884
Molecular FormulaC9H4F2INO3
Molecular Weight339.04 g/mol
Exact Mass338.92
IUPAC Name2-cyano-3-(difluoromethoxy)-5-iodobenzoic acid
SMILESN#Cc1c(OC(F)F)cc(I)cc1C(=O)O
InChIInChI=1S/C9H4F2INO3/c10-9(11)16-7-2-4(12)1-5(8(14)15)6(7)3-13/h1-2,9H,(H,14,15)
InChIKeyQHDKSWRUTLMNAS-UHFFFAOYSA-N
XLogP2.46
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.04
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-cyano-3-(difluoromethoxy)benzoic acid
CID 171022612
2-cyano-5-(difluoromethoxy)-4-iodobenzoic acid
CID 119010336
2-cyano-4-(difluoromethoxy)-3-hydroxybenzoic acid
CID 119024073
3-bromo-2-cyano-5-iodobenzoic acid
CID 121227813
2-acetyl-6-(difluoromethoxy)-4-methylbenzonitrile
CID 131277260
3-amino-2-cyano-5-(difluoromethoxy)benzoic acid
CID 171022733
methyl 2-cyano-3-(difluoromethoxy)-5-(difluoromethyl)benzoate
CID 134646545
2-[2-cyano-3-(difluoromethoxy)-5-fluorophenyl]acetic acid
CID 119017382
2-cyano-5-iodo-3-methoxybenzamide
CID 171025537
2-[4-cyano-3-(difluoromethoxy)-5-formylphenyl]-2-hydroxyacetic acid
CID 171030881
2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoic acid
CID 119011253
5-(aminomethyl)-4-cyano-2-(difluoromethoxy)benzoic acid
CID 134651854

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(difluoromethoxy)-5-iodobenzoic acid?
The IUPAC name of 2-cyano-3-(difluoromethoxy)-5-iodobenzoic acid (CID 119008884) is 2-cyano-3-(difluoromethoxy)-5-iodobenzoic acid.
What is the SMILES notation for 2-cyano-3-(difluoromethoxy)-5-iodobenzoic acid?
The canonical SMILES for 2-cyano-3-(difluoromethoxy)-5-iodobenzoic acid is N#Cc1c(OC(F)F)cc(I)cc1C(=O)O.
What is the InChIKey of 2-cyano-3-(difluoromethoxy)-5-iodobenzoic acid?
The InChIKey is QHDKSWRUTLMNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F2INO3/c10-9(11)16-7-2-4(12)1-5(8(14)15)6(7)3-13/h1-2,9H,(H,14,15).
What are the key properties of 2-cyano-3-(difluoromethoxy)-5-iodobenzoic acid?
2-cyano-3-(difluoromethoxy)-5-iodobenzoic acid has a molecular weight of 339.04 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(difluoromethoxy)-5-iodobenzoic acid is sourced from PubChem (CID 119008884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).