CID 173381955

C13H17BN2 — CID 173381955

IUPAC—
SMILES[B]c1c(C)nc2[nH]c(C)c(C(C)C)c2c1C
InChIInChI=1S/C13H17BN2/c1-6(2)10-8(4)15-13-11(10)7(3)12(14)9(5)16-13/h6H,1-5H3,(H,15,16)
InChIKeyBHWMLRSXZSMCBZ-UHFFFAOYSA-N
MW212.10 g/mol
LogP2.41
Rot. Bonds1

About CID 173381955

CID 173381955 (PubChem CID 173381955) has the molecular formula C13H17BN2 and a molecular weight of 212.10 g/mol.

Molecular Properties

Compound NameCID 173381955
PubChem CID173381955
Molecular FormulaC13H17BN2
Molecular Weight212.10 g/mol
Exact Mass212.15
IUPAC Name—
SMILES[B]c1c(C)nc2[nH]c(C)c(C(C)C)c2c1C
InChIInChI=1S/C13H17BN2/c1-6(2)10-8(4)15-13-11(10)7(3)12(14)9(5)16-13/h6H,1-5H3,(H,15,16)
InChIKeyBHWMLRSXZSMCBZ-UHFFFAOYSA-N
XLogP2.41
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.10
LogP ≤ 52.41
H-Bond Donors ≤ 51
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 173381955?
The IUPAC name of CID 173381955 (CID 173381955) is not available.
What is the SMILES notation for CID 173381955?
The canonical SMILES for CID 173381955 is [B]c1c(C)nc2[nH]c(C)c(C(C)C)c2c1C.
What is the InChIKey of CID 173381955?
The InChIKey is BHWMLRSXZSMCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN2/c1-6(2)10-8(4)15-13-11(10)7(3)12(14)9(5)16-13/h6H,1-5H3,(H,15,16).
What are the key properties of CID 173381955?
CID 173381955 has a molecular weight of 212.10 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173381955 is sourced from PubChem (CID 173381955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).