CID 136620755

C13H8B2N4O — CID 136620755

IUPAC—
SMILES[B]c1cc([B])c(O)c(/C=N/c2ccc3n[nH]nc3c2)c1
InChIInChI=1S/C13H8B2N4O/c14-8-3-7(13(20)10(15)4-8)6-16-9-1-2-11-12(5-9)18-19-17-11/h1-6,20H,(H,17,18,19)/b16-6+
InChIKeyCIFJSIODZSBQLI-OMCISZLKSA-N
MW257.86 g/mol
LogP0.00
Rot. Bonds2

About CID 136620755

CID 136620755 (PubChem CID 136620755) has the molecular formula C13H8B2N4O and a molecular weight of 257.86 g/mol.

Molecular Properties

Compound NameCID 136620755
PubChem CID136620755
Molecular FormulaC13H8B2N4O
Molecular Weight257.86 g/mol
Exact Mass258.09
IUPAC Name—
SMILES[B]c1cc([B])c(O)c(/C=N/c2ccc3n[nH]nc3c2)c1
InChIInChI=1S/C13H8B2N4O/c14-8-3-7(13(20)10(15)4-8)6-16-9-1-2-11-12(5-9)18-19-17-11/h1-6,20H,(H,17,18,19)/b16-6+
InChIKeyCIFJSIODZSBQLI-OMCISZLKSA-N
XLogP0.00
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.86
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2H-benzotriazol-5-yliminomethyl)-4-bromophenol
CID 135445498
2-[(1H-benzotriazol-6-ylimino)methyl]-4,6-dichlorophenol
CID 135419023
2-(2,1,3-Benzothiadiazol-4-yliminomethyl)-5-methylphenol
CID 794146
2-[(2,1,3-Benzothiadiazol-4-ylimino)methyl]-4-methylphenol
CID 793990
6-(Salicylideneamino)-1H-benzotriazole
CID 548523
4-(2-Phenyl-2H-benzotriazol-5-yliminomethyl)phenol
CID 555179
4-Bromo-2-(2-phenyl-2H-benzotriazol-5-yliminomethyl)phenol
CID 555309
6-[(3-Allylsalicylidene)amino]-1H-benzotriazole
CID 624125
Phenol, 2-[(1H-benzotriazol-4-ylamino)methyl]-
CID 6405247
6-[(6-Nitrosalicylidene)amino]-1H-benzotriazole
CID 135580702
2H-benzotriazole;4-ethenylphenol
CID 19604051
2-(Benzotriazol-2-ylmethyl)phenol
CID 57020306

Frequently Asked Questions

What is the IUPAC name of CID 136620755?
The IUPAC name of CID 136620755 (CID 136620755) is not available.
What is the SMILES notation for CID 136620755?
The canonical SMILES for CID 136620755 is [B]c1cc([B])c(O)c(/C=N/c2ccc3n[nH]nc3c2)c1.
What is the InChIKey of CID 136620755?
The InChIKey is CIFJSIODZSBQLI-OMCISZLKSA-N. The full InChI is InChI=1S/C13H8B2N4O/c14-8-3-7(13(20)10(15)4-8)6-16-9-1-2-11-12(5-9)18-19-17-11/h1-6,20H,(H,17,18,19)/b16-6+.
What are the key properties of CID 136620755?
CID 136620755 has a molecular weight of 257.86 g/mol, XLogP of 0.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136620755 is sourced from PubChem (CID 136620755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).