CID 142616555

C11H17BN2 — CID 142616555

IUPAC—
SMILES[B]C1(C)CCCC2=C1C/C(=N\C)N2C
InChIInChI=1S/C11H17BN2/c1-11(12)6-4-5-9-8(11)7-10(13-2)14(9)3/h4-7H2,1-3H3/b13-10+
InChIKeyPBENAEUMCSYNGO-JLHYYAGUSA-N
MW188.08 g/mol
LogP2.14
Rot. Bonds

About CID 142616555

CID 142616555 (PubChem CID 142616555) has the molecular formula C11H17BN2 and a molecular weight of 188.08 g/mol.

Molecular Properties

Compound NameCID 142616555
PubChem CID142616555
Molecular FormulaC11H17BN2
Molecular Weight188.08 g/mol
Exact Mass188.15
IUPAC Name—
SMILES[B]C1(C)CCCC2=C1C/C(=N\C)N2C
InChIInChI=1S/C11H17BN2/c1-11(12)6-4-5-9-8(11)7-10(13-2)14(9)3/h4-7H2,1-3H3/b13-10+
InChIKeyPBENAEUMCSYNGO-JLHYYAGUSA-N
XLogP2.14
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.08
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 142616555?
The IUPAC name of CID 142616555 (CID 142616555) is not available.
What is the SMILES notation for CID 142616555?
The canonical SMILES for CID 142616555 is [B]C1(C)CCCC2=C1C/C(=N\C)N2C.
What is the InChIKey of CID 142616555?
The InChIKey is PBENAEUMCSYNGO-JLHYYAGUSA-N. The full InChI is InChI=1S/C11H17BN2/c1-11(12)6-4-5-9-8(11)7-10(13-2)14(9)3/h4-7H2,1-3H3/b13-10+.
What are the key properties of CID 142616555?
CID 142616555 has a molecular weight of 188.08 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142616555 is sourced from PubChem (CID 142616555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).