CID 157029898

C4H9BBrN — CID 157029898

IUPAC—
SMILES[B]N(C)CCCBr
InChIInChI=1S/C4H9BBrN/c1-7(5)4-2-3-6/h2-4H2,1H3
InChIKeyFBHAGPGHJGTWEQ-UHFFFAOYSA-N
MW161.84 g/mol
LogP0.79
Rot. Bonds3

About CID 157029898

CID 157029898 (PubChem CID 157029898) has the molecular formula C4H9BBrN and a molecular weight of 161.84 g/mol.

Molecular Properties

Compound NameCID 157029898
PubChem CID157029898
Molecular FormulaC4H9BBrN
Molecular Weight161.84 g/mol
Exact Mass161.00
IUPAC Name—
SMILES[B]N(C)CCCBr
InChIInChI=1S/C4H9BBrN/c1-7(5)4-2-3-6/h2-4H2,1H3
InChIKeyFBHAGPGHJGTWEQ-UHFFFAOYSA-N
XLogP0.79
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.84
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 157029898?
The IUPAC name of CID 157029898 (CID 157029898) is not available.
What is the SMILES notation for CID 157029898?
The canonical SMILES for CID 157029898 is [B]N(C)CCCBr.
What is the InChIKey of CID 157029898?
The InChIKey is FBHAGPGHJGTWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BBrN/c1-7(5)4-2-3-6/h2-4H2,1H3.
What are the key properties of CID 157029898?
CID 157029898 has a molecular weight of 161.84 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157029898 is sourced from PubChem (CID 157029898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).