cubane-1-carboxylic acid

C9H8O2 — CID 10997192

IUPACcubane-1-carboxylic acid
SMILESO=C(O)C12C3C4C5C3C1C5C42
InChIInChI=1S/C9H8O2/c10-8(11)9-5-2-1-3(5)7(9)4(1)6(2)9/h1-7H,(H,10,11)
InChIKeyNVBIDTXRBMYRGD-UHFFFAOYSA-N
MW148.16 g/mol
LogP0.44
Rot. Bonds1

About cubane-1-carboxylic acid

cubane-1-carboxylic acid (PubChem CID 10997192) has the molecular formula C9H8O2 and a molecular weight of 148.16 g/mol. Its IUPAC name is cubane-1-carboxylic acid.

Molecular Properties

Compound Namecubane-1-carboxylic acid
PubChem CID10997192
Molecular FormulaC9H8O2
Molecular Weight148.16 g/mol
Exact Mass148.05
IUPAC Namecubane-1-carboxylic acid
SMILESO=C(O)C12C3C4C5C3C1C5C42
InChIInChI=1S/C9H8O2/c10-8(11)9-5-2-1-3(5)7(9)4(1)6(2)9/h1-7H,(H,10,11)
InChIKeyNVBIDTXRBMYRGD-UHFFFAOYSA-N
XLogP0.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cubane-1-carboxylic acid?
The IUPAC name of cubane-1-carboxylic acid (CID 10997192) is cubane-1-carboxylic acid.
What is the SMILES notation for cubane-1-carboxylic acid?
The canonical SMILES for cubane-1-carboxylic acid is O=C(O)C12C3C4C5C3C1C5C42.
What is the InChIKey of cubane-1-carboxylic acid?
The InChIKey is NVBIDTXRBMYRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2/c10-8(11)9-5-2-1-3(5)7(9)4(1)6(2)9/h1-7H,(H,10,11).
What are the key properties of cubane-1-carboxylic acid?
cubane-1-carboxylic acid has a molecular weight of 148.16 g/mol, XLogP of 0.44, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cubane-1-carboxylic acid is sourced from PubChem (CID 10997192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).