2-(3,5-dibromo-1-adamantyl)acetic acid

C12H16Br2O2 — CID 2802843

IUPAC2-(3,5-dibromo-1-adamantyl)acetic acid
SMILESO=C(O)CC12CC3CC(Br)(CC(Br)(C3)C1)C2
InChIInChI=1S/C12H16Br2O2/c13-11-2-8-1-10(5-11,4-9(15)16)6-12(14,3-8)7-11/h8H,1-7H2,(H,15,16)
InChIKeyXXNSAMQEVRDCDN-UHFFFAOYSA-N
MW352.07 g/mol
LogP3.71
Rot. Bonds2

About 2-(3,5-dibromo-1-adamantyl)acetic acid

2-(3,5-dibromo-1-adamantyl)acetic acid (PubChem CID 2802843) has the molecular formula C12H16Br2O2 and a molecular weight of 352.07 g/mol. Its IUPAC name is 2-(3,5-dibromo-1-adamantyl)acetic acid.

Molecular Properties

Compound Name2-(3,5-dibromo-1-adamantyl)acetic acid
PubChem CID2802843
Molecular FormulaC12H16Br2O2
Molecular Weight352.07 g/mol
Exact Mass349.95
IUPAC Name2-(3,5-dibromo-1-adamantyl)acetic acid
SMILESO=C(O)CC12CC3CC(Br)(CC(Br)(C3)C1)C2
InChIInChI=1S/C12H16Br2O2/c13-11-2-8-1-10(5-11,4-9(15)16)6-12(14,3-8)7-11/h8H,1-7H2,(H,15,16)
InChIKeyXXNSAMQEVRDCDN-UHFFFAOYSA-N
XLogP3.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.07
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dibromo-1-adamantyl)acetic acid?
The IUPAC name of 2-(3,5-dibromo-1-adamantyl)acetic acid (CID 2802843) is 2-(3,5-dibromo-1-adamantyl)acetic acid.
What is the SMILES notation for 2-(3,5-dibromo-1-adamantyl)acetic acid?
The canonical SMILES for 2-(3,5-dibromo-1-adamantyl)acetic acid is O=C(O)CC12CC3CC(Br)(CC(Br)(C3)C1)C2.
What is the InChIKey of 2-(3,5-dibromo-1-adamantyl)acetic acid?
The InChIKey is XXNSAMQEVRDCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2O2/c13-11-2-8-1-10(5-11,4-9(15)16)6-12(14,3-8)7-11/h8H,1-7H2,(H,15,16).
What are the key properties of 2-(3,5-dibromo-1-adamantyl)acetic acid?
2-(3,5-dibromo-1-adamantyl)acetic acid has a molecular weight of 352.07 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dibromo-1-adamantyl)acetic acid is sourced from PubChem (CID 2802843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).