CID 177329207

C6H12BINO — CID 177329207

IUPAC—
SMILESCC1(C)NCCO[C@H]1[B]I
InChIInChI=1S/C6H12BINO/c1-6(2)5(7-8)10-4-3-9-6/h5,9H,3-4H2,1-2H3/t5-/m1/s1
InChIKeySDXPHZPCXMZWIM-RXMQYKEDSA-N
MW251.88 g/mol
LogP0.77
Rot. Bonds1

About CID 177329207

CID 177329207 (PubChem CID 177329207) has the molecular formula C6H12BINO and a molecular weight of 251.88 g/mol.

Molecular Properties

Compound NameCID 177329207
PubChem CID177329207
Molecular FormulaC6H12BINO
Molecular Weight251.88 g/mol
Exact Mass252.01
IUPAC Name—
SMILESCC1(C)NCCO[C@H]1[B]I
InChIInChI=1S/C6H12BINO/c1-6(2)5(7-8)10-4-3-9-6/h5,9H,3-4H2,1-2H3/t5-/m1/s1
InChIKeySDXPHZPCXMZWIM-RXMQYKEDSA-N
XLogP0.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.88
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 177329207?
The IUPAC name of CID 177329207 (CID 177329207) is not available.
What is the SMILES notation for CID 177329207?
The canonical SMILES for CID 177329207 is CC1(C)NCCO[C@H]1[B]I.
What is the InChIKey of CID 177329207?
The InChIKey is SDXPHZPCXMZWIM-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H12BINO/c1-6(2)5(7-8)10-4-3-9-6/h5,9H,3-4H2,1-2H3/t5-/m1/s1.
What are the key properties of CID 177329207?
CID 177329207 has a molecular weight of 251.88 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177329207 is sourced from PubChem (CID 177329207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).