2-cyano-5-(difluoromethoxy)-4-iodobenzoic acid

C9H4F2INO3 — CID 119010336

IUPAC2-cyano-5-(difluoromethoxy)-4-iodobenzoic acid
SMILESN#Cc1cc(I)c(OC(F)F)cc1C(=O)O
InChIInChI=1S/C9H4F2INO3/c10-9(11)16-7-2-5(8(14)15)4(3-13)1-6(7)12/h1-2,9H,(H,14,15)
InChIKeyMIKNZZGORNDASI-UHFFFAOYSA-N
MW339.04 g/mol
LogP2.46
Rot. Bonds3

About 2-cyano-5-(difluoromethoxy)-4-iodobenzoic acid

2-cyano-5-(difluoromethoxy)-4-iodobenzoic acid (PubChem CID 119010336) has the molecular formula C9H4F2INO3 and a molecular weight of 339.04 g/mol. Its IUPAC name is 2-cyano-5-(difluoromethoxy)-4-iodobenzoic acid.

Molecular Properties

Compound Name2-cyano-5-(difluoromethoxy)-4-iodobenzoic acid
PubChem CID119010336
Molecular FormulaC9H4F2INO3
Molecular Weight339.04 g/mol
Exact Mass338.92
IUPAC Name2-cyano-5-(difluoromethoxy)-4-iodobenzoic acid
SMILESN#Cc1cc(I)c(OC(F)F)cc1C(=O)O
InChIInChI=1S/C9H4F2INO3/c10-9(11)16-7-2-5(8(14)15)4(3-13)1-6(7)12/h1-2,9H,(H,14,15)
InChIKeyMIKNZZGORNDASI-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

2-cyano-5-fluoro-4-iodobenzoic acid
CID 130935447
2-cyano-3-(difluoromethoxy)-5-iodobenzoic acid
CID 119008884
2-(chloromethyl)-4-cyano-5-(difluoromethoxy)benzoic acid
CID 134619934
5-(aminomethyl)-4-cyano-2-(difluoromethoxy)benzoic acid
CID 134651854
methyl 2-cyano-5-(difluoromethoxy)-4-fluorobenzoate
CID 134646530
5-amino-2-cyano-3-(difluoromethoxy)benzoic acid
CID 171022612
5-amino-3-cyano-2-(difluoromethoxy)benzoic acid
CID 171022693
4,5-diamino-2-(difluoromethoxy)benzoic acid
CID 67232291
ethyl 2-cyano-4-(difluoromethoxy)-5-methoxybenzoate
CID 134651672
methyl 2-cyano-5-(difluoromethoxy)-4-formylbenzoate
CID 134646562
2-cyano-4-ethyl-5-iodobenzoic acid
CID 131072104
2-cyano-4-(difluoromethoxy)-3-hydroxybenzoic acid
CID 119024073

Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-(difluoromethoxy)-4-iodobenzoic acid?
The IUPAC name of 2-cyano-5-(difluoromethoxy)-4-iodobenzoic acid (CID 119010336) is 2-cyano-5-(difluoromethoxy)-4-iodobenzoic acid.
What is the SMILES notation for 2-cyano-5-(difluoromethoxy)-4-iodobenzoic acid?
The canonical SMILES for 2-cyano-5-(difluoromethoxy)-4-iodobenzoic acid is N#Cc1cc(I)c(OC(F)F)cc1C(=O)O.
What is the InChIKey of 2-cyano-5-(difluoromethoxy)-4-iodobenzoic acid?
The InChIKey is MIKNZZGORNDASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F2INO3/c10-9(11)16-7-2-5(8(14)15)4(3-13)1-6(7)12/h1-2,9H,(H,14,15).
What are the key properties of 2-cyano-5-(difluoromethoxy)-4-iodobenzoic acid?
2-cyano-5-(difluoromethoxy)-4-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-5-(difluoromethoxy)-4-iodobenzoic acid is sourced from PubChem (CID 119010336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).