CID 178017616

C10H11BN2 — CID 178017616

IUPAC—
SMILES[B]c1ccc2c(C)nn(C)c2c1C
InChIInChI=1S/C10H11BN2/c1-6-9(11)5-4-8-7(2)12-13(3)10(6)8/h4-5H,1-3H3
InChIKeyXDJOJNZMQZKQHO-UHFFFAOYSA-N
MW170.02 g/mol
LogP0.98
Rot. Bonds

About CID 178017616

CID 178017616 (PubChem CID 178017616) has the molecular formula C10H11BN2 and a molecular weight of 170.02 g/mol.

Molecular Properties

Compound NameCID 178017616
PubChem CID178017616
Molecular FormulaC10H11BN2
Molecular Weight170.02 g/mol
Exact Mass170.10
IUPAC Name—
SMILES[B]c1ccc2c(C)nn(C)c2c1C
InChIInChI=1S/C10H11BN2/c1-6-9(11)5-4-8-7(2)12-13(3)10(6)8/h4-5H,1-3H3
InChIKeyXDJOJNZMQZKQHO-UHFFFAOYSA-N
XLogP0.98
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.02
LogP ≤ 50.98
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 178017616?
The IUPAC name of CID 178017616 (CID 178017616) is not available.
What is the SMILES notation for CID 178017616?
The canonical SMILES for CID 178017616 is [B]c1ccc2c(C)nn(C)c2c1C.
What is the InChIKey of CID 178017616?
The InChIKey is XDJOJNZMQZKQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BN2/c1-6-9(11)5-4-8-7(2)12-13(3)10(6)8/h4-5H,1-3H3.
What are the key properties of CID 178017616?
CID 178017616 has a molecular weight of 170.02 g/mol, XLogP of 0.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178017616 is sourced from PubChem (CID 178017616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).