CID 11032416

C16H18BO2 — CID 11032416

IUPAC—
SMILESCc1cccc(C)c1O[B]Oc1c(C)cccc1C
InChIInChI=1S/C16H18BO2/c1-11-7-5-8-12(2)15(11)18-17-19-16-13(3)9-6-10-14(16)4/h5-10H,1-4H3
InChIKeyXNVUGZKIEZRPOL-UHFFFAOYSA-N
MW253.13 g/mol
LogP3.91
Rot. Bonds4

About CID 11032416

CID 11032416 (PubChem CID 11032416) has the molecular formula C16H18BO2 and a molecular weight of 253.13 g/mol.

Molecular Properties

Compound NameCID 11032416
PubChem CID11032416
Molecular FormulaC16H18BO2
Molecular Weight253.13 g/mol
Exact Mass253.14
IUPAC Name—
SMILESCc1cccc(C)c1O[B]Oc1c(C)cccc1C
InChIInChI=1S/C16H18BO2/c1-11-7-5-8-12(2)15(11)18-17-19-16-13(3)9-6-10-14(16)4/h5-10H,1-4H3
InChIKeyXNVUGZKIEZRPOL-UHFFFAOYSA-N
XLogP3.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.13
LogP ≤ 53.91
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 11032416?
The IUPAC name of CID 11032416 (CID 11032416) is not available.
What is the SMILES notation for CID 11032416?
The canonical SMILES for CID 11032416 is Cc1cccc(C)c1O[B]Oc1c(C)cccc1C.
What is the InChIKey of CID 11032416?
The InChIKey is XNVUGZKIEZRPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BO2/c1-11-7-5-8-12(2)15(11)18-17-19-16-13(3)9-6-10-14(16)4/h5-10H,1-4H3.
What are the key properties of CID 11032416?
CID 11032416 has a molecular weight of 253.13 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11032416 is sourced from PubChem (CID 11032416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).