CID 123501736

C11H15BN2 — CID 123501736

IUPAC—
SMILES[B]C1=NC(C)C(C)=C(/C=C\C=CC)N1
InChIInChI=1S/C11H15BN2/c1-4-5-6-7-10-8(2)9(3)13-11(12)14-10/h4-7,9H,1-3H3,(H,13,14)/b5-4?,7-6-
InChIKeySFWIBCBKLHUQMK-HYMJRUIRSA-N
MW186.07 g/mol
LogP1.91
Rot. Bonds2

About CID 123501736

CID 123501736 (PubChem CID 123501736) has the molecular formula C11H15BN2 and a molecular weight of 186.07 g/mol.

Molecular Properties

Compound NameCID 123501736
PubChem CID123501736
Molecular FormulaC11H15BN2
Molecular Weight186.07 g/mol
Exact Mass186.13
IUPAC Name—
SMILES[B]C1=NC(C)C(C)=C(/C=C\C=CC)N1
InChIInChI=1S/C11H15BN2/c1-4-5-6-7-10-8(2)9(3)13-11(12)14-10/h4-7,9H,1-3H3,(H,13,14)/b5-4?,7-6-
InChIKeySFWIBCBKLHUQMK-HYMJRUIRSA-N
XLogP1.91
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.07
LogP ≤ 51.91
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 123501736?
The IUPAC name of CID 123501736 (CID 123501736) is not available.
What is the SMILES notation for CID 123501736?
The canonical SMILES for CID 123501736 is [B]C1=NC(C)C(C)=C(/C=C\C=CC)N1.
What is the InChIKey of CID 123501736?
The InChIKey is SFWIBCBKLHUQMK-HYMJRUIRSA-N. The full InChI is InChI=1S/C11H15BN2/c1-4-5-6-7-10-8(2)9(3)13-11(12)14-10/h4-7,9H,1-3H3,(H,13,14)/b5-4?,7-6-.
What are the key properties of CID 123501736?
CID 123501736 has a molecular weight of 186.07 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123501736 is sourced from PubChem (CID 123501736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).