CID 20712639

C9H13B2N — CID 20712639

IUPAC—
SMILES[B]=c1c(C)c(C(C)C)c(=[B])n1C
InChIInChI=1S/C9H13B2N/c1-5(2)7-6(3)8(10)12(4)9(7)11/h5H,1-4H3
InChIKeyKOTDAJXOYHBJCA-UHFFFAOYSA-N
MW156.83 g/mol
LogP1.30
Rot. Bonds1

About CID 20712639

CID 20712639 (PubChem CID 20712639) has the molecular formula C9H13B2N and a molecular weight of 156.83 g/mol.

Molecular Properties

Compound NameCID 20712639
PubChem CID20712639
Molecular FormulaC9H13B2N
Molecular Weight156.83 g/mol
Exact Mass157.12
IUPAC Name—
SMILES[B]=c1c(C)c(C(C)C)c(=[B])n1C
InChIInChI=1S/C9H13B2N/c1-5(2)7-6(3)8(10)12(4)9(7)11/h5H,1-4H3
InChIKeyKOTDAJXOYHBJCA-UHFFFAOYSA-N
XLogP1.30
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.83
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 20712639?
The IUPAC name of CID 20712639 (CID 20712639) is not available.
What is the SMILES notation for CID 20712639?
The canonical SMILES for CID 20712639 is [B]=c1c(C)c(C(C)C)c(=[B])n1C.
What is the InChIKey of CID 20712639?
The InChIKey is KOTDAJXOYHBJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13B2N/c1-5(2)7-6(3)8(10)12(4)9(7)11/h5H,1-4H3.
What are the key properties of CID 20712639?
CID 20712639 has a molecular weight of 156.83 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20712639 is sourced from PubChem (CID 20712639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).