CID 11844903

C9H17BN2 — CID 11844903

IUPAC—
SMILESC=CCCCC[N+](C)(C)[B-]C#N
InChIInChI=1S/C9H17BN2/c1-4-5-6-7-8-12(2,3)10-9-11/h4H,1,5-8H2,2-3H3
InChIKeyZIBXWIZQYZEOAR-UHFFFAOYSA-N
MW164.06 g/mol
LogP1.52
Rot. Bonds6

About CID 11844903

CID 11844903 (PubChem CID 11844903) has the molecular formula C9H17BN2 and a molecular weight of 164.06 g/mol.

Molecular Properties

Compound NameCID 11844903
PubChem CID11844903
Molecular FormulaC9H17BN2
Molecular Weight164.06 g/mol
Exact Mass164.15
IUPAC Name—
SMILESC=CCCCC[N+](C)(C)[B-]C#N
InChIInChI=1S/C9H17BN2/c1-4-5-6-7-8-12(2,3)10-9-11/h4H,1,5-8H2,2-3H3
InChIKeyZIBXWIZQYZEOAR-UHFFFAOYSA-N
XLogP1.52
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.06
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11844903?
The IUPAC name of CID 11844903 (CID 11844903) is not available.
What is the SMILES notation for CID 11844903?
The canonical SMILES for CID 11844903 is C=CCCCC[N+](C)(C)[B-]C#N.
What is the InChIKey of CID 11844903?
The InChIKey is ZIBXWIZQYZEOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BN2/c1-4-5-6-7-8-12(2,3)10-9-11/h4H,1,5-8H2,2-3H3.
What are the key properties of CID 11844903?
CID 11844903 has a molecular weight of 164.06 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11844903 is sourced from PubChem (CID 11844903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).