CID 171553995

C13H20BN — CID 171553995

IUPAC—
SMILES[B]C(C=C)CC(=C/C)/C(C)=N/C(=C)CC
InChIInChI=1S/C13H20BN/c1-6-10(4)15-11(5)12(7-2)9-13(14)8-3/h7-8,13H,3-4,6,9H2,1-2,5H3/b12-7-,15-11+
InChIKeyJXUUSSZOQQNRFN-YMIXCSKESA-N
MW201.12 g/mol
LogP3.85
Rot. Bonds6

About CID 171553995

CID 171553995 (PubChem CID 171553995) has the molecular formula C13H20BN and a molecular weight of 201.12 g/mol.

Molecular Properties

Compound NameCID 171553995
PubChem CID171553995
Molecular FormulaC13H20BN
Molecular Weight201.12 g/mol
Exact Mass201.17
IUPAC Name—
SMILES[B]C(C=C)CC(=C/C)/C(C)=N/C(=C)CC
InChIInChI=1S/C13H20BN/c1-6-10(4)15-11(5)12(7-2)9-13(14)8-3/h7-8,13H,3-4,6,9H2,1-2,5H3/b12-7-,15-11+
InChIKeyJXUUSSZOQQNRFN-YMIXCSKESA-N
XLogP3.85
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.12
LogP ≤ 53.85
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 171553995?
The IUPAC name of CID 171553995 (CID 171553995) is not available.
What is the SMILES notation for CID 171553995?
The canonical SMILES for CID 171553995 is [B]C(C=C)CC(=C/C)/C(C)=N/C(=C)CC.
What is the InChIKey of CID 171553995?
The InChIKey is JXUUSSZOQQNRFN-YMIXCSKESA-N. The full InChI is InChI=1S/C13H20BN/c1-6-10(4)15-11(5)12(7-2)9-13(14)8-3/h7-8,13H,3-4,6,9H2,1-2,5H3/b12-7-,15-11+.
What are the key properties of CID 171553995?
CID 171553995 has a molecular weight of 201.12 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171553995 is sourced from PubChem (CID 171553995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).