CID 59729788

C11H8BN2O2 — CID 59729788

IUPAC—
SMILES[B]1/N=N\c2ccc3ccccc3c2OCO1
InChIInChI=1S/C11H8BN2O2/c1-2-4-9-8(3-1)5-6-10-11(9)15-7-16-12-14-13-10/h1-6H,7H2/b14-13-
InChIKeyDLDQAESXZXEDMY-YPKPFQOOSA-N
MW211.01 g/mol
LogP2.82
Rot. Bonds

About CID 59729788

CID 59729788 (PubChem CID 59729788) has the molecular formula C11H8BN2O2 and a molecular weight of 211.01 g/mol.

Molecular Properties

Compound NameCID 59729788
PubChem CID59729788
Molecular FormulaC11H8BN2O2
Molecular Weight211.01 g/mol
Exact Mass211.07
IUPAC Name—
SMILES[B]1/N=N\c2ccc3ccccc3c2OCO1
InChIInChI=1S/C11H8BN2O2/c1-2-4-9-8(3-1)5-6-10-11(9)15-7-16-12-14-13-10/h1-6H,7H2/b14-13-
InChIKeyDLDQAESXZXEDMY-YPKPFQOOSA-N
XLogP2.82
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.01
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

naphtho[1,2-c]diazete
CID 54377699
3H-benzo[f][1,4]benzoxazine;2H-benzo[h][1,4]benzoxazine;ethane;dihydroiodide
CID 159223906
10,12-dioxa-13-azatricyclo[7.3.1.02,7]trideca-1(13),2,4,6,8-pentaene
CID 69182217
4-chloro-3,4-dihydro-2H-benzo[h]chromen-3-ol
CID 100944396
phenanthrene;phosphane
CID 161431298
phenanthrene;sulfane
CID 159172584
[(2R)-2,3-dihydrobenzo[h][1,4]benzodioxin-2-yl]methanol
CID 102377836
2,3-dihydrobenzo[h][1,4]benzodioxin-2-ylmethanol
CID 13157038
spiro[benzo[g][1,3]benzoxathiole-2,1'-cyclohexane]
CID 176766084
3H-benzo[f][1,4]benzoxazine;2H-benzo[h][1,4]benzoxazine;ethane;sulfanylidenephosphane
CID 160670834
3H-benzo[g][1,2]benzodioxole
CID 54077713
naphtho[2,1-b]azete
CID 66777316

Frequently Asked Questions

What is the IUPAC name of CID 59729788?
The IUPAC name of CID 59729788 (CID 59729788) is not available.
What is the SMILES notation for CID 59729788?
The canonical SMILES for CID 59729788 is [B]1/N=N\c2ccc3ccccc3c2OCO1.
What is the InChIKey of CID 59729788?
The InChIKey is DLDQAESXZXEDMY-YPKPFQOOSA-N. The full InChI is InChI=1S/C11H8BN2O2/c1-2-4-9-8(3-1)5-6-10-11(9)15-7-16-12-14-13-10/h1-6H,7H2/b14-13-.
What are the key properties of CID 59729788?
CID 59729788 has a molecular weight of 211.01 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59729788 is sourced from PubChem (CID 59729788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).