CID 87414098

C10H12BBr — CID 87414098

IUPAC—
SMILES[B]Cc1cc(CC)cc(CBr)c1
InChIInChI=1S/C10H12BBr/c1-2-8-3-9(6-11)5-10(4-8)7-12/h3-5H,2,6-7H2,1H3
InChIKeySTQCMAHFCBLPMO-UHFFFAOYSA-N
MW222.92 g/mol
LogP2.81
Rot. Bonds3

About CID 87414098

CID 87414098 (PubChem CID 87414098) has the molecular formula C10H12BBr and a molecular weight of 222.92 g/mol.

Molecular Properties

Compound NameCID 87414098
PubChem CID87414098
Molecular FormulaC10H12BBr
Molecular Weight222.92 g/mol
Exact Mass222.02
IUPAC Name—
SMILES[B]Cc1cc(CC)cc(CBr)c1
InChIInChI=1S/C10H12BBr/c1-2-8-3-9(6-11)5-10(4-8)7-12/h3-5H,2,6-7H2,1H3
InChIKeySTQCMAHFCBLPMO-UHFFFAOYSA-N
XLogP2.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.92
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87414098?
The IUPAC name of CID 87414098 (CID 87414098) is not available.
What is the SMILES notation for CID 87414098?
The canonical SMILES for CID 87414098 is [B]Cc1cc(CC)cc(CBr)c1.
What is the InChIKey of CID 87414098?
The InChIKey is STQCMAHFCBLPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BBr/c1-2-8-3-9(6-11)5-10(4-8)7-12/h3-5H,2,6-7H2,1H3.
What are the key properties of CID 87414098?
CID 87414098 has a molecular weight of 222.92 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87414098 is sourced from PubChem (CID 87414098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).