bicyclo[3.1.0]hexa-1(6),2,4-triene;3-iodo-2-methylpropanoic acid

C10H11IO2 — CID 175395155

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;3-iodo-2-methylpropanoic acid
SMILESCC(CI)C(=O)O.c1cc2cc-2c1
InChIInChI=1S/C6H4.C4H7IO2/c1-2-5-4-6(5)3-1;1-3(2-5)4(6)7/h1-4H;3H,2H2,1H3,(H,6,7)
InChIKeyMEFJARYVOFUPCM-UHFFFAOYSA-N
MW290.10 g/mol
LogP2.81
Rot. Bonds2

About bicyclo[3.1.0]hexa-1(6),2,4-triene;3-iodo-2-methylpropanoic acid

bicyclo[3.1.0]hexa-1(6),2,4-triene;3-iodo-2-methylpropanoic acid (PubChem CID 175395155) has the molecular formula C10H11IO2 and a molecular weight of 290.10 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;3-iodo-2-methylpropanoic acid.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;3-iodo-2-methylpropanoic acid
PubChem CID175395155
Molecular FormulaC10H11IO2
Molecular Weight290.10 g/mol
Exact Mass289.98
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;3-iodo-2-methylpropanoic acid
SMILESCC(CI)C(=O)O.c1cc2cc-2c1
InChIInChI=1S/C6H4.C4H7IO2/c1-2-5-4-6(5)3-1;1-3(2-5)4(6)7/h1-4H;3H,2H2,1H3,(H,6,7)
InChIKeyMEFJARYVOFUPCM-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze bicyclo[3.1.0]hexa-1(6),2,4-triene;3-iodo-2-methylpropanoic 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

bicyclo[3.1.0]hexa-1(6),2,4-triene;3-hydroxy-2-methylpropanoic acid
CID 175519098
bicyclo[3.1.0]hexa-1(6),2,4-triene;2-oxopropanoic acid
CID 174739505
3-[3-(3-carboxybutanoyl)phenyl]benzoic acid
CID 138046644
2-aminopentanoic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene
CID 68937366
2-amino-3-hydroxypropanoic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene
CID 70461893
2-[3-(3-ethylphenyl)phenyl]propanoic acid
CID 176514342
2-aminoacetic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene
CID 118514056
bicyclo[3.1.0]hexa-1(6),2,4-triene;methanediol
CID 175364747
2-methyl-3-(4-phenyl-2-pyridinyl)propanoic acid
CID 115009382
3-(3-aminophenyl)-2-methylpropanoic acid
CID 66894775
4-chloro-2-methyl-4-phenoxybutanoic acid
CID 70522058
2-[3-(3-hydroxyphenyl)phenyl]propanoic acid
CID 176514338

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;3-iodo-2-methylpropanoic acid?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;3-iodo-2-methylpropanoic acid (CID 175395155) is bicyclo[3.1.0]hexa-1(6),2,4-triene;3-iodo-2-methylpropanoic acid.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;3-iodo-2-methylpropanoic acid?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;3-iodo-2-methylpropanoic acid is CC(CI)C(=O)O.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;3-iodo-2-methylpropanoic acid?
The InChIKey is MEFJARYVOFUPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.C4H7IO2/c1-2-5-4-6(5)3-1;1-3(2-5)4(6)7/h1-4H;3H,2H2,1H3,(H,6,7).
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;3-iodo-2-methylpropanoic acid?
bicyclo[3.1.0]hexa-1(6),2,4-triene;3-iodo-2-methylpropanoic acid has a molecular weight of 290.10 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;3-iodo-2-methylpropanoic acid is sourced from PubChem (CID 175395155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).