2-cyano-4-ethyl-5-iodobenzoic acid

C10H8INO2 — CID 131072104

IUPAC2-cyano-4-ethyl-5-iodobenzoic acid
SMILESCCc1cc(C#N)c(C(=O)O)cc1I
InChIInChI=1S/C10H8INO2/c1-2-6-3-7(5-12)8(10(13)14)4-9(6)11/h3-4H,2H2,1H3,(H,13,14)
InChIKeyZXDVDDRHFHITNX-UHFFFAOYSA-N
MW301.08 g/mol
LogP2.42
Rot. Bonds2

About 2-cyano-4-ethyl-5-iodobenzoic acid

2-cyano-4-ethyl-5-iodobenzoic acid (PubChem CID 131072104) has the molecular formula C10H8INO2 and a molecular weight of 301.08 g/mol. Its IUPAC name is 2-cyano-4-ethyl-5-iodobenzoic acid.

Molecular Properties

Compound Name2-cyano-4-ethyl-5-iodobenzoic acid
PubChem CID131072104
Molecular FormulaC10H8INO2
Molecular Weight301.08 g/mol
Exact Mass300.96
IUPAC Name2-cyano-4-ethyl-5-iodobenzoic acid
SMILESCCc1cc(C#N)c(C(=O)O)cc1I
InChIInChI=1S/C10H8INO2/c1-2-6-3-7(5-12)8(10(13)14)4-9(6)11/h3-4H,2H2,1H3,(H,13,14)
InChIKeyZXDVDDRHFHITNX-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
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-4-ethyl-5-formylbenzoic acid
CID 119000282
2-cyano-4-ethyl-5-nitrobenzoic acid
CID 119005455
2-cyano-4-(hydroxymethyl)-5-methylbenzoic acid
CID 131214022
2-cyano-5-fluoro-4-iodobenzoic acid
CID 130935447
2-(5-cyano-2-iodo-4-methylphenyl)acetic acid
CID 130775404
5-cyano-4-ethyl-2-methylbenzoic acid
CID 130892603
2-bromo-5-cyano-4-ethylbenzoic acid
CID 119006818
5-acetyl-2-ethyl-4-iodobenzonitrile
CID 131565810
methyl 2-cyano-4,5-diethylbenzoate
CID 134614015
5-cyano-3-ethyl-2-formylbenzoic acid
CID 134615326
2-acetyl-5-ethyl-4-fluorobenzonitrile
CID 131325165
2-cyano-5-(difluoromethoxy)-4-iodobenzoic acid
CID 119010336

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-ethyl-5-iodobenzoic acid?
The IUPAC name of 2-cyano-4-ethyl-5-iodobenzoic acid (CID 131072104) is 2-cyano-4-ethyl-5-iodobenzoic acid.
What is the SMILES notation for 2-cyano-4-ethyl-5-iodobenzoic acid?
The canonical SMILES for 2-cyano-4-ethyl-5-iodobenzoic acid is CCc1cc(C#N)c(C(=O)O)cc1I.
What is the InChIKey of 2-cyano-4-ethyl-5-iodobenzoic acid?
The InChIKey is ZXDVDDRHFHITNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8INO2/c1-2-6-3-7(5-12)8(10(13)14)4-9(6)11/h3-4H,2H2,1H3,(H,13,14).
What are the key properties of 2-cyano-4-ethyl-5-iodobenzoic acid?
2-cyano-4-ethyl-5-iodobenzoic acid has a molecular weight of 301.08 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-ethyl-5-iodobenzoic acid is sourced from PubChem (CID 131072104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).