[(1S)-3-iodo-1-[(4S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-methylideneboranyldiazene

C10H18BIN2O2 — CID 89333892

IUPAC[(1S)-3-iodo-1-[(4S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-methylideneboranyldiazene
SMILESC=B/N=N/[C@@H](CCI)[C@@H]1OC(C)(C)OC1C
InChIInChI=1S/C10H18BIN2O2/c1-7-9(16-10(2,3)15-7)8(5-6-12)13-14-11-4/h7-9H,4-6H2,1-3H3/b14-13+/t7?,8-,9+/m0/s1
InChIKeyPUDSOIWPNMJJQZ-XECQKYDXSA-N
MW335.98 g/mol
LogP2.22
Rot. Bonds5

About [(1S)-3-iodo-1-[(4S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-methylideneboranyldiazene

[(1S)-3-iodo-1-[(4S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-methylideneboranyldiazene (PubChem CID 89333892) has the molecular formula C10H18BIN2O2 and a molecular weight of 335.98 g/mol. Its IUPAC name is [(1S)-3-iodo-1-[(4S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-methylideneboranyldiazene.

Molecular Properties

Compound Name[(1S)-3-iodo-1-[(4S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-methylideneboranyldiazene
PubChem CID89333892
Molecular FormulaC10H18BIN2O2
Molecular Weight335.98 g/mol
Exact Mass336.05
IUPAC Name[(1S)-3-iodo-1-[(4S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-methylideneboranyldiazene
SMILESC=B/N=N/[C@@H](CCI)[C@@H]1OC(C)(C)OC1C
InChIInChI=1S/C10H18BIN2O2/c1-7-9(16-10(2,3)15-7)8(5-6-12)13-14-11-4/h7-9H,4-6H2,1-3H3/b14-13+/t7?,8-,9+/m0/s1
InChIKeyPUDSOIWPNMJJQZ-XECQKYDXSA-N
XLogP2.22
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.98
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-3-iodo-1-[(4S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-methylideneboranyldiazene?
The IUPAC name of [(1S)-3-iodo-1-[(4S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-methylideneboranyldiazene (CID 89333892) is [(1S)-3-iodo-1-[(4S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-methylideneboranyldiazene.
What is the SMILES notation for [(1S)-3-iodo-1-[(4S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-methylideneboranyldiazene?
The canonical SMILES for [(1S)-3-iodo-1-[(4S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-methylideneboranyldiazene is C=B/N=N/[C@@H](CCI)[C@@H]1OC(C)(C)OC1C.
What is the InChIKey of [(1S)-3-iodo-1-[(4S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-methylideneboranyldiazene?
The InChIKey is PUDSOIWPNMJJQZ-XECQKYDXSA-N. The full InChI is InChI=1S/C10H18BIN2O2/c1-7-9(16-10(2,3)15-7)8(5-6-12)13-14-11-4/h7-9H,4-6H2,1-3H3/b14-13+/t7?,8-,9+/m0/s1.
What are the key properties of [(1S)-3-iodo-1-[(4S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-methylideneboranyldiazene?
[(1S)-3-iodo-1-[(4S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-methylideneboranyldiazene has a molecular weight of 335.98 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-iodo-1-[(4S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-methylideneboranyldiazene is sourced from PubChem (CID 89333892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).