2-(5-cyano-2-iodo-4-methylphenyl)acetic acid

C10H8INO2 — CID 130775404

IUPAC2-(5-cyano-2-iodo-4-methylphenyl)acetic acid
SMILESCc1cc(I)c(CC(=O)O)cc1C#N
InChIInChI=1S/C10H8INO2/c1-6-2-9(11)7(4-10(13)14)3-8(6)5-12/h2-3H,4H2,1H3,(H,13,14)
InChIKeyLCESZFRCXGFWRQ-UHFFFAOYSA-N
MW301.08 g/mol
LogP2.10
Rot. Bonds2

About 2-(5-cyano-2-iodo-4-methylphenyl)acetic acid

2-(5-cyano-2-iodo-4-methylphenyl)acetic acid (PubChem CID 130775404) has the molecular formula C10H8INO2 and a molecular weight of 301.08 g/mol. Its IUPAC name is 2-(5-cyano-2-iodo-4-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-(5-cyano-2-iodo-4-methylphenyl)acetic acid
PubChem CID130775404
Molecular FormulaC10H8INO2
Molecular Weight301.08 g/mol
Exact Mass300.96
IUPAC Name2-(5-cyano-2-iodo-4-methylphenyl)acetic acid
SMILESCc1cc(I)c(CC(=O)O)cc1C#N
InChIInChI=1S/C10H8INO2/c1-6-2-9(11)7(4-10(13)14)3-8(6)5-12/h2-3H,4H2,1H3,(H,13,14)
InChIKeyLCESZFRCXGFWRQ-UHFFFAOYSA-N
XLogP2.10
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.08
LogP ≤ 52.10
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

5-(chloromethyl)-4-iodo-2-methylbenzonitrile
CID 171019934
2-[4-cyano-5-methyl-2-(trifluoromethyl)phenyl]acetic acid
CID 134628107
4-(bromomethyl)-5-iodo-2-methylbenzonitrile
CID 171019657
2-cyano-4-ethyl-5-iodobenzoic acid
CID 131072104
2-[4-cyano-5-methyl-2-(trifluoromethoxy)phenyl]acetic acid
CID 135743465
2-(2-cyano-4-methyl-5-sulfanylphenyl)acetic acid
CID 118995037
2-(4-bromo-5-cyano-2-hydroxyphenyl)acetic acid
CID 118804843
2-(5-chloro-4-cyano-2-ethylphenyl)acetic acid
CID 131410900
2-(3-cyano-2-methyl-5-sulfanylphenyl)acetic acid
CID 131189544
2-(3-cyano-5-methyl-2-sulfanylphenyl)acetic acid
CID 130952690
2-[4-(4-cyano-3-methylphenoxy)phenyl]acetic acid
CID 81276255
2-(6-cyano-2-fluoro-3-methylphenyl)acetic acid
CID 131168116

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-2-iodo-4-methylphenyl)acetic acid?
The IUPAC name of 2-(5-cyano-2-iodo-4-methylphenyl)acetic acid (CID 130775404) is 2-(5-cyano-2-iodo-4-methylphenyl)acetic acid.
What is the SMILES notation for 2-(5-cyano-2-iodo-4-methylphenyl)acetic acid?
The canonical SMILES for 2-(5-cyano-2-iodo-4-methylphenyl)acetic acid is Cc1cc(I)c(CC(=O)O)cc1C#N.
What is the InChIKey of 2-(5-cyano-2-iodo-4-methylphenyl)acetic acid?
The InChIKey is LCESZFRCXGFWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8INO2/c1-6-2-9(11)7(4-10(13)14)3-8(6)5-12/h2-3H,4H2,1H3,(H,13,14).
What are the key properties of 2-(5-cyano-2-iodo-4-methylphenyl)acetic acid?
2-(5-cyano-2-iodo-4-methylphenyl)acetic acid has a molecular weight of 301.08 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyano-2-iodo-4-methylphenyl)acetic acid is sourced from PubChem (CID 130775404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).