CID 89168297

C11H16BN2 — CID 89168297

IUPAC—
SMILESC[B]C1CCCc2nc(C)c(C)nc21
InChIInChI=1S/C11H16BN2/c1-7-8(2)14-11-9(12-3)5-4-6-10(11)13-7/h9H,4-6H2,1-3H3
InChIKeyKGFJHBZRABSADE-UHFFFAOYSA-N
MW187.07 g/mol
LogP2.22
Rot. Bonds1

About CID 89168297

CID 89168297 (PubChem CID 89168297) has the molecular formula C11H16BN2 and a molecular weight of 187.07 g/mol.

Molecular Properties

Compound NameCID 89168297
PubChem CID89168297
Molecular FormulaC11H16BN2
Molecular Weight187.07 g/mol
Exact Mass187.14
IUPAC Name—
SMILESC[B]C1CCCc2nc(C)c(C)nc21
InChIInChI=1S/C11H16BN2/c1-7-8(2)14-11-9(12-3)5-4-6-10(11)13-7/h9H,4-6H2,1-3H3
InChIKeyKGFJHBZRABSADE-UHFFFAOYSA-N
XLogP2.22
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.07
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4,6,7,8,9-Octahydrophenazine
CID 77623
2,3,5-Trimethyl-6-propylpyrazine
CID 586005
2-Isobutyl-3,5,6-trimethylpyrazine
CID 521191
2-Butyl-3,5,6-trimethylpyrazine
CID 585784
2,3-Dichloro-5,6,7,8-tetrahydroquinoxaline
CID 24884309
3,6-Dibutyl-2,5-dimethylpyrazine
CID 601225
2,3,5,6-Tetrapropyl-pyrazine
CID 14712399
2,3,5,6-Tetrabutyl-pyrazine
CID 14712400
2,5-Dimethyl-3,6-dipropylpyrazine
CID 596333
2-Pentyl-3,5,6-trimethylpyrazine
CID 21814936
2,3-Dimethyl-5,6,7,8-tetrahydroquinoxaline
CID 22091312
2,5-Bis(2-methylpropyl)-3,6-dimethylpyrazine
CID 585410

Frequently Asked Questions

What is the IUPAC name of CID 89168297?
The IUPAC name of CID 89168297 (CID 89168297) is not available.
What is the SMILES notation for CID 89168297?
The canonical SMILES for CID 89168297 is C[B]C1CCCc2nc(C)c(C)nc21.
What is the InChIKey of CID 89168297?
The InChIKey is KGFJHBZRABSADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BN2/c1-7-8(2)14-11-9(12-3)5-4-6-10(11)13-7/h9H,4-6H2,1-3H3.
What are the key properties of CID 89168297?
CID 89168297 has a molecular weight of 187.07 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89168297 is sourced from PubChem (CID 89168297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).