CID 87207689

C7H11BO2 — CID 87207689

IUPAC—
SMILES[B][C@H]1CC2CC[C@@H](O)[C@H]2O1
InChIInChI=1S/C7H11BO2/c8-6-3-4-1-2-5(9)7(4)10-6/h4-7,9H,1-3H2/t4?,5-,6-,7+/m1/s1
InChIKeyNMCJTLSWPKVAJA-BPDFOOOXSA-N
MW137.97 g/mol
LogP0.04
Rot. Bonds

About CID 87207689

CID 87207689 (PubChem CID 87207689) has the molecular formula C7H11BO2 and a molecular weight of 137.97 g/mol.

Molecular Properties

Compound NameCID 87207689
PubChem CID87207689
Molecular FormulaC7H11BO2
Molecular Weight137.97 g/mol
Exact Mass138.09
IUPAC Name—
SMILES[B][C@H]1CC2CC[C@@H](O)[C@H]2O1
InChIInChI=1S/C7H11BO2/c8-6-3-4-1-2-5(9)7(4)10-6/h4-7,9H,1-3H2/t4?,5-,6-,7+/m1/s1
InChIKeyNMCJTLSWPKVAJA-BPDFOOOXSA-N
XLogP0.04
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.97
LogP ≤ 50.04
H-Bond Donors ≤ 51
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 87207689?
The IUPAC name of CID 87207689 (CID 87207689) is not available.
What is the SMILES notation for CID 87207689?
The canonical SMILES for CID 87207689 is [B][C@H]1CC2CC[C@@H](O)[C@H]2O1.
What is the InChIKey of CID 87207689?
The InChIKey is NMCJTLSWPKVAJA-BPDFOOOXSA-N. The full InChI is InChI=1S/C7H11BO2/c8-6-3-4-1-2-5(9)7(4)10-6/h4-7,9H,1-3H2/t4?,5-,6-,7+/m1/s1.
What are the key properties of CID 87207689?
CID 87207689 has a molecular weight of 137.97 g/mol, XLogP of 0.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87207689 is sourced from PubChem (CID 87207689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).