4-cyano-3-iodo-2-methoxybenzoic acid

C9H6INO3 — CID 130775244

IUPAC4-cyano-3-iodo-2-methoxybenzoic acid
SMILESCOc1c(C(=O)O)ccc(C#N)c1I
InChIInChI=1S/C9H6INO3/c1-14-8-6(9(12)13)3-2-5(4-11)7(8)10/h2-3H,1H3,(H,12,13)
InChIKeyZRGUSIAXFWKMTI-UHFFFAOYSA-N
MW303.06 g/mol
LogP1.87
Rot. Bonds2

About 4-cyano-3-iodo-2-methoxybenzoic acid

4-cyano-3-iodo-2-methoxybenzoic acid (PubChem CID 130775244) has the molecular formula C9H6INO3 and a molecular weight of 303.06 g/mol. Its IUPAC name is 4-cyano-3-iodo-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-cyano-3-iodo-2-methoxybenzoic acid
PubChem CID130775244
Molecular FormulaC9H6INO3
Molecular Weight303.06 g/mol
Exact Mass302.94
IUPAC Name4-cyano-3-iodo-2-methoxybenzoic acid
SMILESCOc1c(C(=O)O)ccc(C#N)c1I
InChIInChI=1S/C9H6INO3/c1-14-8-6(9(12)13)3-2-5(4-11)7(8)10/h2-3H,1H3,(H,12,13)
InChIKeyZRGUSIAXFWKMTI-UHFFFAOYSA-N
XLogP1.87
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.06
LogP ≤ 51.87
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-chloro-4-cyano-3-methoxybenzoic acid
CID 119007461
4-cyano-2-ethyl-3-methoxybenzoic acid
CID 118821974
methyl 4-cyano-3-iodo-2-methylbenzoate
CID 131168135
ethyl 2-(4-cyano-3-iodo-2-methoxyphenyl)acetate
CID 134655657
3-cyano-4-ethyl-2-methoxybenzoic acid
CID 131530272
2-cyano-3-methoxy-4-methylbenzoic acid
CID 67048241
4-cyano-2,3-dimethylbenzoic acid
CID 68515809
3-(3-cyano-2-fluorophenyl)-2-methoxybenzoic acid
CID 53226109
2-hydroxy-3-methoxyterephthalic acid
CID 150906363
4-acetyl-3-chloro-2-iodobenzonitrile
CID 171009684
4-acetyl-3-bromo-2-iodobenzonitrile
CID 171005017
2-chloro-3-methoxyterephthalic acid
CID 126601706

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-iodo-2-methoxybenzoic acid?
The IUPAC name of 4-cyano-3-iodo-2-methoxybenzoic acid (CID 130775244) is 4-cyano-3-iodo-2-methoxybenzoic acid.
What is the SMILES notation for 4-cyano-3-iodo-2-methoxybenzoic acid?
The canonical SMILES for 4-cyano-3-iodo-2-methoxybenzoic acid is COc1c(C(=O)O)ccc(C#N)c1I.
What is the InChIKey of 4-cyano-3-iodo-2-methoxybenzoic acid?
The InChIKey is ZRGUSIAXFWKMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6INO3/c1-14-8-6(9(12)13)3-2-5(4-11)7(8)10/h2-3H,1H3,(H,12,13).
What are the key properties of 4-cyano-3-iodo-2-methoxybenzoic acid?
4-cyano-3-iodo-2-methoxybenzoic acid has a molecular weight of 303.06 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-iodo-2-methoxybenzoic acid is sourced from PubChem (CID 130775244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).