CID 134855318

C9H13BN2O — CID 134855318

IUPAC—
SMILES[B]C[C@@H]1C[C@H](CO)c2c1cnn2C
InChIInChI=1S/C9H13BN2O/c1-12-9-7(5-13)2-6(3-10)8(9)4-11-12/h4,6-7,13H,2-3,5H2,1H3/t6-,7+/m0/s1
InChIKeyXHXHZSHJNYAFIW-NKWVEPMBSA-N
MW176.03 g/mol
LogP0.57
Rot. Bonds2

About CID 134855318

CID 134855318 (PubChem CID 134855318) has the molecular formula C9H13BN2O and a molecular weight of 176.03 g/mol.

Molecular Properties

Compound NameCID 134855318
PubChem CID134855318
Molecular FormulaC9H13BN2O
Molecular Weight176.03 g/mol
Exact Mass176.11
IUPAC Name—
SMILES[B]C[C@@H]1C[C@H](CO)c2c1cnn2C
InChIInChI=1S/C9H13BN2O/c1-12-9-7(5-13)2-6(3-10)8(9)4-11-12/h4,6-7,13H,2-3,5H2,1H3/t6-,7+/m0/s1
InChIKeyXHXHZSHJNYAFIW-NKWVEPMBSA-N
XLogP0.57
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.03
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 134855318?
The IUPAC name of CID 134855318 (CID 134855318) is not available.
What is the SMILES notation for CID 134855318?
The canonical SMILES for CID 134855318 is [B]C[C@@H]1C[C@H](CO)c2c1cnn2C.
What is the InChIKey of CID 134855318?
The InChIKey is XHXHZSHJNYAFIW-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H13BN2O/c1-12-9-7(5-13)2-6(3-10)8(9)4-11-12/h4,6-7,13H,2-3,5H2,1H3/t6-,7+/m0/s1.
What are the key properties of CID 134855318?
CID 134855318 has a molecular weight of 176.03 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134855318 is sourced from PubChem (CID 134855318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).