CID 177154667

C12H18BN3O2 — CID 177154667

IUPAC—
SMILES[B]c1cnc(C(C)(C)NC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C12H18BN3O2/c1-11(2,3)18-10(17)16-12(4,5)9-14-6-8(13)7-15-9/h6-7H,1-5H3,(H,16,17)
InChIKeyZPOVRMRYYAIEPJ-UHFFFAOYSA-N
MW247.11 g/mol
LogP1.03
Rot. Bonds2

About CID 177154667

CID 177154667 (PubChem CID 177154667) has the molecular formula C12H18BN3O2 and a molecular weight of 247.11 g/mol.

Molecular Properties

Compound NameCID 177154667
PubChem CID177154667
Molecular FormulaC12H18BN3O2
Molecular Weight247.11 g/mol
Exact Mass247.15
IUPAC Name—
SMILES[B]c1cnc(C(C)(C)NC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C12H18BN3O2/c1-11(2,3)18-10(17)16-12(4,5)9-14-6-8(13)7-15-9/h6-7H,1-5H3,(H,16,17)
InChIKeyZPOVRMRYYAIEPJ-UHFFFAOYSA-N
XLogP1.03
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.11
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 177154667?
The IUPAC name of CID 177154667 (CID 177154667) is not available.
What is the SMILES notation for CID 177154667?
The canonical SMILES for CID 177154667 is [B]c1cnc(C(C)(C)NC(=O)OC(C)(C)C)nc1.
What is the InChIKey of CID 177154667?
The InChIKey is ZPOVRMRYYAIEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BN3O2/c1-11(2,3)18-10(17)16-12(4,5)9-14-6-8(13)7-15-9/h6-7H,1-5H3,(H,16,17).
What are the key properties of CID 177154667?
CID 177154667 has a molecular weight of 247.11 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177154667 is sourced from PubChem (CID 177154667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).