CID 171527286

C12H19BN3O2 — CID 171527286

IUPAC—
SMILES[H]/N=C/c1cc([B]OC(C)(C)C(C)(C)O)cnc1N
InChIInChI=1S/C12H19BN3O2/c1-11(2,17)12(3,4)18-13-9-5-8(6-14)10(15)16-7-9/h5-7,14,17H,1-4H3,(H2,15,16)/b14-6+
InChIKeyXDDISKRKMDUVCV-MKMNVTDBSA-N
MW248.12 g/mol
LogP0.47
Rot. Bonds5

About CID 171527286

CID 171527286 (PubChem CID 171527286) has the molecular formula C12H19BN3O2 and a molecular weight of 248.12 g/mol.

Molecular Properties

Compound NameCID 171527286
PubChem CID171527286
Molecular FormulaC12H19BN3O2
Molecular Weight248.12 g/mol
Exact Mass248.16
IUPAC Name—
SMILES[H]/N=C/c1cc([B]OC(C)(C)C(C)(C)O)cnc1N
InChIInChI=1S/C12H19BN3O2/c1-11(2,17)12(3,4)18-13-9-5-8(6-14)10(15)16-7-9/h5-7,14,17H,1-4H3,(H2,15,16)/b14-6+
InChIKeyXDDISKRKMDUVCV-MKMNVTDBSA-N
XLogP0.47
TPSA92.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.12
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 171527286?
The IUPAC name of CID 171527286 (CID 171527286) is not available.
What is the SMILES notation for CID 171527286?
The canonical SMILES for CID 171527286 is [H]/N=C/c1cc([B]OC(C)(C)C(C)(C)O)cnc1N.
What is the InChIKey of CID 171527286?
The InChIKey is XDDISKRKMDUVCV-MKMNVTDBSA-N. The full InChI is InChI=1S/C12H19BN3O2/c1-11(2,17)12(3,4)18-13-9-5-8(6-14)10(15)16-7-9/h5-7,14,17H,1-4H3,(H2,15,16)/b14-6+.
What are the key properties of CID 171527286?
CID 171527286 has a molecular weight of 248.12 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171527286 is sourced from PubChem (CID 171527286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).