CID 123272911

C7H13B — CID 123272911

IUPAC—
SMILES[B]C(=CC(C)C)CC
InChIInChI=1S/C7H13B/c1-4-7(8)5-6(2)3/h5-6H,4H2,1-3H3
InChIKeyGWIIDNGMDZXEBD-UHFFFAOYSA-N
MW107.99 g/mol
LogP2.10
Rot. Bonds2

About CID 123272911

CID 123272911 (PubChem CID 123272911) has the molecular formula C7H13B and a molecular weight of 107.99 g/mol.

Molecular Properties

Compound NameCID 123272911
PubChem CID123272911
Molecular FormulaC7H13B
Molecular Weight107.99 g/mol
Exact Mass108.11
IUPAC Name—
SMILES[B]C(=CC(C)C)CC
InChIInChI=1S/C7H13B/c1-4-7(8)5-6(2)3/h5-6H,4H2,1-3H3
InChIKeyGWIIDNGMDZXEBD-UHFFFAOYSA-N
XLogP2.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.99
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 123272911?
The IUPAC name of CID 123272911 (CID 123272911) is not available.
What is the SMILES notation for CID 123272911?
The canonical SMILES for CID 123272911 is [B]C(=CC(C)C)CC.
What is the InChIKey of CID 123272911?
The InChIKey is GWIIDNGMDZXEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13B/c1-4-7(8)5-6(2)3/h5-6H,4H2,1-3H3.
What are the key properties of CID 123272911?
CID 123272911 has a molecular weight of 107.99 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123272911 is sourced from PubChem (CID 123272911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).