CID 164564366

C7H4BN3O2 — CID 164564366

IUPAC—
SMILES[B]c1cc(C(=O)O)c2n[nH]nc2c1
InChIInChI=1S/C7H4BN3O2/c8-3-1-4(7(12)13)6-5(2-3)9-11-10-6/h1-2H,(H,12,13)(H,9,10,11)
InChIKeyMAOYMYURJVSYIJ-UHFFFAOYSA-N
MW172.94 g/mol
LogP-0.55
Rot. Bonds1

About CID 164564366

CID 164564366 (PubChem CID 164564366) has the molecular formula C7H4BN3O2 and a molecular weight of 172.94 g/mol.

Molecular Properties

Compound NameCID 164564366
PubChem CID164564366
Molecular FormulaC7H4BN3O2
Molecular Weight172.94 g/mol
Exact Mass173.04
IUPAC Name—
SMILES[B]c1cc(C(=O)O)c2n[nH]nc2c1
InChIInChI=1S/C7H4BN3O2/c8-3-1-4(7(12)13)6-5(2-3)9-11-10-6/h1-2H,(H,12,13)(H,9,10,11)
InChIKeyMAOYMYURJVSYIJ-UHFFFAOYSA-N
XLogP-0.55
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.94
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;2H-benzotriazole-4-carboxylic acid;silver
CID 173422374
4-hydroxy-2H-benzotriazole-5-carboxylic acid
CID 135423839
6-fluoro-2H-benzotriazole-4-carboxamide
CID 130626841
6-(4-phenylphenyl)-2H-benzotriazole-4-carboxamide
CID 85468861
2H-benzotriazole-4-carboxylic acid;butylphosphane
CID 174841798
2H-benzotriazole-4-carboxylic acid;tetrabutylphosphanium
CID 175789325
2H-benzotriazole-4,5,6,7-tetracarboxylic acid
CID 139967596
CID 172631320
CID 172631320
2-(2H-benzotriazol-4-ylamino)acetic acid
CID 67894224
copper bis(2H-benzotriazole-4-carboxylate)
CID 70170962
zinc bis(2H-benzotriazole-4-carboxylate)
CID 157421102
5-(aminomethyl)-6-butyl-2H-benzotriazole-4-carboxylic acid
CID 175345630

Frequently Asked Questions

What is the IUPAC name of CID 164564366?
The IUPAC name of CID 164564366 (CID 164564366) is not available.
What is the SMILES notation for CID 164564366?
The canonical SMILES for CID 164564366 is [B]c1cc(C(=O)O)c2n[nH]nc2c1.
What is the InChIKey of CID 164564366?
The InChIKey is MAOYMYURJVSYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BN3O2/c8-3-1-4(7(12)13)6-5(2-3)9-11-10-6/h1-2H,(H,12,13)(H,9,10,11).
What are the key properties of CID 164564366?
CID 164564366 has a molecular weight of 172.94 g/mol, XLogP of -0.55, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164564366 is sourced from PubChem (CID 164564366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).