CID 136613728

C13H9BN4O — CID 136613728

IUPAC—
SMILES[B]c1ccc(O)c(/C=N/c2ccc3n[nH]nc3c2)c1
InChIInChI=1S/C13H9BN4O/c14-9-1-4-13(19)8(5-9)7-15-10-2-3-11-12(6-10)17-18-16-11/h1-7,19H,(H,16,17,18)/b15-7+
InChIKeyJAZREVQLBREMFV-VIZOYTHASA-N
MW248.05 g/mol
LogP1.21
Rot. Bonds2

About CID 136613728

CID 136613728 (PubChem CID 136613728) has the molecular formula C13H9BN4O and a molecular weight of 248.05 g/mol.

Molecular Properties

Compound NameCID 136613728
PubChem CID136613728
Molecular FormulaC13H9BN4O
Molecular Weight248.05 g/mol
Exact Mass248.09
IUPAC Name—
SMILES[B]c1ccc(O)c(/C=N/c2ccc3n[nH]nc3c2)c1
InChIInChI=1S/C13H9BN4O/c14-9-1-4-13(19)8(5-9)7-15-10-2-3-11-12(6-10)17-18-16-11/h1-7,19H,(H,16,17,18)/b15-7+
InChIKeyJAZREVQLBREMFV-VIZOYTHASA-N
XLogP1.21
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.05
LogP ≤ 51.21
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'}

Analyze CID 136613728 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 136613728?
The IUPAC name of CID 136613728 (CID 136613728) is not available.
What is the SMILES notation for CID 136613728?
The canonical SMILES for CID 136613728 is [B]c1ccc(O)c(/C=N/c2ccc3n[nH]nc3c2)c1.
What is the InChIKey of CID 136613728?
The InChIKey is JAZREVQLBREMFV-VIZOYTHASA-N. The full InChI is InChI=1S/C13H9BN4O/c14-9-1-4-13(19)8(5-9)7-15-10-2-3-11-12(6-10)17-18-16-11/h1-7,19H,(H,16,17,18)/b15-7+.
What are the key properties of CID 136613728?
CID 136613728 has a molecular weight of 248.05 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136613728 is sourced from PubChem (CID 136613728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).