CID 89073201

C7H13BO2 — CID 89073201

IUPAC—
SMILES[B][C@H]1CC(C)[C@@H](COC)O1
InChIInChI=1S/C7H13BO2/c1-5-3-7(8)10-6(5)4-9-2/h5-7H,3-4H2,1-2H3/t5?,6-,7-/m1/s1
InChIKeyKLMZZJICFZOUJP-JXBXZBNISA-N
MW139.99 g/mol
LogP0.55
Rot. Bonds2

About CID 89073201

CID 89073201 (PubChem CID 89073201) has the molecular formula C7H13BO2 and a molecular weight of 139.99 g/mol.

Molecular Properties

Compound NameCID 89073201
PubChem CID89073201
Molecular FormulaC7H13BO2
Molecular Weight139.99 g/mol
Exact Mass140.10
IUPAC Name—
SMILES[B][C@H]1CC(C)[C@@H](COC)O1
InChIInChI=1S/C7H13BO2/c1-5-3-7(8)10-6(5)4-9-2/h5-7H,3-4H2,1-2H3/t5?,6-,7-/m1/s1
InChIKeyKLMZZJICFZOUJP-JXBXZBNISA-N
XLogP0.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.99
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89073201?
The IUPAC name of CID 89073201 (CID 89073201) is not available.
What is the SMILES notation for CID 89073201?
The canonical SMILES for CID 89073201 is [B][C@H]1CC(C)[C@@H](COC)O1.
What is the InChIKey of CID 89073201?
The InChIKey is KLMZZJICFZOUJP-JXBXZBNISA-N. The full InChI is InChI=1S/C7H13BO2/c1-5-3-7(8)10-6(5)4-9-2/h5-7H,3-4H2,1-2H3/t5?,6-,7-/m1/s1.
What are the key properties of CID 89073201?
CID 89073201 has a molecular weight of 139.99 g/mol, XLogP of 0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89073201 is sourced from PubChem (CID 89073201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).