CID 176522512

C11H21BN5O2 — CID 176522512

IUPAC—
SMILES[H]/N=C(N)/C(/N=C/C([B]OC(C)(C)C(C)(C)O)=CN)=N\[H]
InChIInChI=1S/C11H21BN5O2/c1-10(2,18)11(3,4)19-12-7(5-13)6-17-9(16)8(14)15/h5-6,16,18H,13H2,1-4H3,(H3,14,15)/b7-5?,16-9+,17-6+
InChIKeyTYCUXRJEGTVGBE-NWGCTGMCSA-N
MW266.13 g/mol
LogP-0.04
Rot. Bonds5

About CID 176522512

CID 176522512 (PubChem CID 176522512) has the molecular formula C11H21BN5O2 and a molecular weight of 266.13 g/mol.

Molecular Properties

Compound NameCID 176522512
PubChem CID176522512
Molecular FormulaC11H21BN5O2
Molecular Weight266.13 g/mol
Exact Mass266.18
IUPAC Name—
SMILES[H]/N=C(N)/C(/N=C/C([B]OC(C)(C)C(C)(C)O)=CN)=N\[H]
InChIInChI=1S/C11H21BN5O2/c1-10(2,18)11(3,4)19-12-7(5-13)6-17-9(16)8(14)15/h5-6,16,18H,13H2,1-4H3,(H3,14,15)/b7-5?,16-9+,17-6+
InChIKeyTYCUXRJEGTVGBE-NWGCTGMCSA-N
XLogP-0.04
TPSA141.56 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.13
LogP ≤ 5-0.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 176522512?
The IUPAC name of CID 176522512 (CID 176522512) is not available.
What is the SMILES notation for CID 176522512?
The canonical SMILES for CID 176522512 is [H]/N=C(N)/C(/N=C/C([B]OC(C)(C)C(C)(C)O)=CN)=N\[H].
What is the InChIKey of CID 176522512?
The InChIKey is TYCUXRJEGTVGBE-NWGCTGMCSA-N. The full InChI is InChI=1S/C11H21BN5O2/c1-10(2,18)11(3,4)19-12-7(5-13)6-17-9(16)8(14)15/h5-6,16,18H,13H2,1-4H3,(H3,14,15)/b7-5?,16-9+,17-6+.
What are the key properties of CID 176522512?
CID 176522512 has a molecular weight of 266.13 g/mol, XLogP of -0.04, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176522512 is sourced from PubChem (CID 176522512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).