CID 88952438

C4H6BBrO — CID 88952438

IUPAC—
SMILES[B]C(C)(C)C(=O)Br
InChIInChI=1S/C4H6BBrO/c1-4(2,5)3(6)7/h1-2H3
InChIKeyQQFCRRCKURUGDI-UHFFFAOYSA-N
MW160.81 g/mol
LogP1.27
Rot. Bonds1

About CID 88952438

CID 88952438 (PubChem CID 88952438) has the molecular formula C4H6BBrO and a molecular weight of 160.81 g/mol.

Molecular Properties

Compound NameCID 88952438
PubChem CID88952438
Molecular FormulaC4H6BBrO
Molecular Weight160.81 g/mol
Exact Mass159.97
IUPAC Name—
SMILES[B]C(C)(C)C(=O)Br
InChIInChI=1S/C4H6BBrO/c1-4(2,5)3(6)7/h1-2H3
InChIKeyQQFCRRCKURUGDI-UHFFFAOYSA-N
XLogP1.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.81
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_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 88952438?
The IUPAC name of CID 88952438 (CID 88952438) is not available.
What is the SMILES notation for CID 88952438?
The canonical SMILES for CID 88952438 is [B]C(C)(C)C(=O)Br.
What is the InChIKey of CID 88952438?
The InChIKey is QQFCRRCKURUGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BBrO/c1-4(2,5)3(6)7/h1-2H3.
What are the key properties of CID 88952438?
CID 88952438 has a molecular weight of 160.81 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88952438 is sourced from PubChem (CID 88952438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).