2-iodo-4-propan-2-ylbenzoic acid

C10H11IO2 — CID 131312155

IUPAC2-iodo-4-propan-2-ylbenzoic acid
SMILESCC(C)c1ccc(C(=O)O)c(I)c1
InChIInChI=1S/C10H11IO2/c1-6(2)7-3-4-8(10(12)13)9(11)5-7/h3-6H,1-2H3,(H,12,13)
InChIKeyQEFIOKRMOQRPPG-UHFFFAOYSA-N
MW290.10 g/mol
LogP3.11
Rot. Bonds2

About 2-iodo-4-propan-2-ylbenzoic acid

2-iodo-4-propan-2-ylbenzoic acid (PubChem CID 131312155) has the molecular formula C10H11IO2 and a molecular weight of 290.10 g/mol. Its IUPAC name is 2-iodo-4-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name2-iodo-4-propan-2-ylbenzoic acid
PubChem CID131312155
Molecular FormulaC10H11IO2
Molecular Weight290.10 g/mol
Exact Mass289.98
IUPAC Name2-iodo-4-propan-2-ylbenzoic acid
SMILESCC(C)c1ccc(C(=O)O)c(I)c1
InChIInChI=1S/C10H11IO2/c1-6(2)7-3-4-8(10(12)13)9(11)5-7/h3-6H,1-2H3,(H,12,13)
InChIKeyQEFIOKRMOQRPPG-UHFFFAOYSA-N
XLogP3.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.10
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-iodo-4-propan-2-ylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-4-propan-2-ylbenzoic acid
CID 22444417
2-tert-butyl-4-propan-2-ylbenzoic acid
CID 70422407
2-hydroxy-5-propan-2-ylbenzoic acid
CID 12540049
2-iodo-4-methylbenzoic acid
CID 4285392
4-propan-2-yl-2-propan-2-yloxybenzoic acid
CID 164827443
copper;2-nitro-4-propan-2-ylbenzoic acid
CID 175716699
2-(methylamino)-5-propan-2-ylbenzoic acid
CID 130893256
2-amino-4-(1-iodoethyl)benzoic acid
CID 174433764
2,3-dihydroxy-5-propan-2-ylbenzoic acid
CID 59643026
2,4,5-triiodobenzoic acid
CID 4693340
2-bromo-6-propan-2-ylquinoline-4-carboxylic acid
CID 82184206
[2,4-di(propan-2-yl)phenyl]-(4-iodophenyl)methanone
CID 63492494

Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-propan-2-ylbenzoic acid?
The IUPAC name of 2-iodo-4-propan-2-ylbenzoic acid (CID 131312155) is 2-iodo-4-propan-2-ylbenzoic acid.
What is the SMILES notation for 2-iodo-4-propan-2-ylbenzoic acid?
The canonical SMILES for 2-iodo-4-propan-2-ylbenzoic acid is CC(C)c1ccc(C(=O)O)c(I)c1.
What is the InChIKey of 2-iodo-4-propan-2-ylbenzoic acid?
The InChIKey is QEFIOKRMOQRPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IO2/c1-6(2)7-3-4-8(10(12)13)9(11)5-7/h3-6H,1-2H3,(H,12,13).
What are the key properties of 2-iodo-4-propan-2-ylbenzoic acid?
2-iodo-4-propan-2-ylbenzoic acid has a molecular weight of 290.10 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-propan-2-ylbenzoic acid is sourced from PubChem (CID 131312155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).