3-cyano-2-fluoro-4-iodobenzoic acid

C8H3FINO2 — CID 130776628

IUPAC3-cyano-2-fluoro-4-iodobenzoic acid
SMILESN#Cc1c(I)ccc(C(=O)O)c1F
InChIInChI=1S/C8H3FINO2/c9-7-4(8(12)13)1-2-6(10)5(7)3-11/h1-2H,(H,12,13)
InChIKeyFHMLCJDTHWODBR-UHFFFAOYSA-N
MW291.02 g/mol
LogP2.00
Rot. Bonds1

About 3-cyano-2-fluoro-4-iodobenzoic acid

3-cyano-2-fluoro-4-iodobenzoic acid (PubChem CID 130776628) has the molecular formula C8H3FINO2 and a molecular weight of 291.02 g/mol. Its IUPAC name is 3-cyano-2-fluoro-4-iodobenzoic acid.

Molecular Properties

Compound Name3-cyano-2-fluoro-4-iodobenzoic acid
PubChem CID130776628
Molecular FormulaC8H3FINO2
Molecular Weight291.02 g/mol
Exact Mass290.92
IUPAC Name3-cyano-2-fluoro-4-iodobenzoic acid
SMILESN#Cc1c(I)ccc(C(=O)O)c1F
InChIInChI=1S/C8H3FINO2/c9-7-4(8(12)13)1-2-6(10)5(7)3-11/h1-2H,(H,12,13)
InChIKeyFHMLCJDTHWODBR-UHFFFAOYSA-N
XLogP2.00
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.02
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-(difluoromethyl)-4-iodobenzoic acid
CID 119021306
ethyl 3-cyano-2-fluoro-4-iodobenzoate
CID 131532626
6-acetyl-2-fluoro-3-iodobenzonitrile
CID 171021224
2-cyano-3-fluoro-4-iodobenzamide
CID 171021891
3-amino-2-fluoro-4-iodobenzoic acid
CID 131563992
4-cyano-2-iodobenzoic acid
CID 53404296
6-bromo-2-cyano-3-iodobenzoic acid
CID 131090847
3-acetyl-2-bromo-6-iodobenzonitrile
CID 171004861
2-cyano-6-ethyl-3-iodobenzoic acid
CID 118995787
6-acetyl-3-fluoro-2-iodobenzonitrile
CID 171021340
5-bromo-2-cyano-3-iodobenzoic acid
CID 121227817
2-cyano-5-fluoro-4-iodobenzoic acid
CID 130935447

Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-fluoro-4-iodobenzoic acid?
The IUPAC name of 3-cyano-2-fluoro-4-iodobenzoic acid (CID 130776628) is 3-cyano-2-fluoro-4-iodobenzoic acid.
What is the SMILES notation for 3-cyano-2-fluoro-4-iodobenzoic acid?
The canonical SMILES for 3-cyano-2-fluoro-4-iodobenzoic acid is N#Cc1c(I)ccc(C(=O)O)c1F.
What is the InChIKey of 3-cyano-2-fluoro-4-iodobenzoic acid?
The InChIKey is FHMLCJDTHWODBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3FINO2/c9-7-4(8(12)13)1-2-6(10)5(7)3-11/h1-2H,(H,12,13).
What are the key properties of 3-cyano-2-fluoro-4-iodobenzoic acid?
3-cyano-2-fluoro-4-iodobenzoic acid has a molecular weight of 291.02 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-fluoro-4-iodobenzoic acid is sourced from PubChem (CID 130776628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).