CID 89244795

C15H20BN2 — CID 89244795

IUPAC—
SMILESC=C/C(=C\C(=C/CC)CC)C(=C)NC1=NC=C[B]1
InChIInChI=1S/C15H20BN2/c1-5-8-13(6-2)11-14(7-3)12(4)18-15-16-9-10-17-15/h7-11H,3-6H2,1-2H3,(H,17,18)/b13-8-,14-11+
InChIKeySKTGJCMVWBPOAH-SRYWFLEBSA-N
MW239.15 g/mol
LogP3.49
Rot. Bonds6

About CID 89244795

CID 89244795 (PubChem CID 89244795) has the molecular formula C15H20BN2 and a molecular weight of 239.15 g/mol.

Molecular Properties

Compound NameCID 89244795
PubChem CID89244795
Molecular FormulaC15H20BN2
Molecular Weight239.15 g/mol
Exact Mass239.17
IUPAC Name—
SMILESC=C/C(=C\C(=C/CC)CC)C(=C)NC1=NC=C[B]1
InChIInChI=1S/C15H20BN2/c1-5-8-13(6-2)11-14(7-3)12(4)18-15-16-9-10-17-15/h7-11H,3-6H2,1-2H3,(H,17,18)/b13-8-,14-11+
InChIKeySKTGJCMVWBPOAH-SRYWFLEBSA-N
XLogP3.49
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.15
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89244795?
The IUPAC name of CID 89244795 (CID 89244795) is not available.
What is the SMILES notation for CID 89244795?
The canonical SMILES for CID 89244795 is C=C/C(=C\C(=C/CC)CC)C(=C)NC1=NC=C[B]1.
What is the InChIKey of CID 89244795?
The InChIKey is SKTGJCMVWBPOAH-SRYWFLEBSA-N. The full InChI is InChI=1S/C15H20BN2/c1-5-8-13(6-2)11-14(7-3)12(4)18-15-16-9-10-17-15/h7-11H,3-6H2,1-2H3,(H,17,18)/b13-8-,14-11+.
What are the key properties of CID 89244795?
CID 89244795 has a molecular weight of 239.15 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89244795 is sourced from PubChem (CID 89244795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).