CID 163995556

C7H9B — CID 163995556

IUPAC—
SMILES[B]C1(C)C=CC=CC1
InChIInChI=1S/C7H9B/c1-7(8)5-3-2-4-6-7/h2-5H,6H2,1H3
InChIKeyCNWKKYLVGCNBID-UHFFFAOYSA-N
MW103.96 g/mol
LogP1.85
Rot. Bonds

About CID 163995556

CID 163995556 (PubChem CID 163995556) has the molecular formula C7H9B and a molecular weight of 103.96 g/mol.

Molecular Properties

Compound NameCID 163995556
PubChem CID163995556
Molecular FormulaC7H9B
Molecular Weight103.96 g/mol
Exact Mass104.08
IUPAC Name—
SMILES[B]C1(C)C=CC=CC1
InChIInChI=1S/C7H9B/c1-7(8)5-3-2-4-6-7/h2-5H,6H2,1H3
InChIKeyCNWKKYLVGCNBID-UHFFFAOYSA-N
XLogP1.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.96
LogP ≤ 51.85
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 163995556?
The IUPAC name of CID 163995556 (CID 163995556) is not available.
What is the SMILES notation for CID 163995556?
The canonical SMILES for CID 163995556 is [B]C1(C)C=CC=CC1.
What is the InChIKey of CID 163995556?
The InChIKey is CNWKKYLVGCNBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9B/c1-7(8)5-3-2-4-6-7/h2-5H,6H2,1H3.
What are the key properties of CID 163995556?
CID 163995556 has a molecular weight of 103.96 g/mol, XLogP of 1.85, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163995556 is sourced from PubChem (CID 163995556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).