CID 174074726

C9H15BN4O2 — CID 174074726

IUPAC—
SMILES[B]n1ncnc1C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H15BN4O2/c1-6(7-11-5-12-14(7)10)13-8(15)16-9(2,3)4/h5-6H,1-4H3,(H,13,15)
InChIKeyHAEQYZMUVBSQRT-UHFFFAOYSA-N
MW222.06 g/mol
LogP0.80
Rot. Bonds2

About CID 174074726

CID 174074726 (PubChem CID 174074726) has the molecular formula C9H15BN4O2 and a molecular weight of 222.06 g/mol.

Molecular Properties

Compound NameCID 174074726
PubChem CID174074726
Molecular FormulaC9H15BN4O2
Molecular Weight222.06 g/mol
Exact Mass222.13
IUPAC Name—
SMILES[B]n1ncnc1C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H15BN4O2/c1-6(7-11-5-12-14(7)10)13-8(15)16-9(2,3)4/h5-6H,1-4H3,(H,13,15)
InChIKeyHAEQYZMUVBSQRT-UHFFFAOYSA-N
XLogP0.80
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.06
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 174074726?
The IUPAC name of CID 174074726 (CID 174074726) is not available.
What is the SMILES notation for CID 174074726?
The canonical SMILES for CID 174074726 is [B]n1ncnc1C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of CID 174074726?
The InChIKey is HAEQYZMUVBSQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BN4O2/c1-6(7-11-5-12-14(7)10)13-8(15)16-9(2,3)4/h5-6H,1-4H3,(H,13,15).
What are the key properties of CID 174074726?
CID 174074726 has a molecular weight of 222.06 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174074726 is sourced from PubChem (CID 174074726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).