CID 174091336

C7H5B3N2O — CID 174091336

IUPAC—
SMILES[B]C([B])([B])c1cccc(C(N)=O)n1
InChIInChI=1S/C7H5B3N2O/c8-7(9,10)5-3-1-2-4(12-5)6(11)13/h1-3H,(H2,11,13)
InChIKeyRSIVDNKXVDNRPC-UHFFFAOYSA-N
MW165.57 g/mol
LogP-1.20
Rot. Bonds2

About CID 174091336

CID 174091336 (PubChem CID 174091336) has the molecular formula C7H5B3N2O and a molecular weight of 165.57 g/mol.

Molecular Properties

Compound NameCID 174091336
PubChem CID174091336
Molecular FormulaC7H5B3N2O
Molecular Weight165.57 g/mol
Exact Mass166.07
IUPAC Name—
SMILES[B]C([B])([B])c1cccc(C(N)=O)n1
InChIInChI=1S/C7H5B3N2O/c8-7(9,10)5-3-1-2-4(12-5)6(11)13/h1-3H,(H2,11,13)
InChIKeyRSIVDNKXVDNRPC-UHFFFAOYSA-N
XLogP-1.20
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.57
LogP ≤ 5-1.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174091336?
The IUPAC name of CID 174091336 (CID 174091336) is not available.
What is the SMILES notation for CID 174091336?
The canonical SMILES for CID 174091336 is [B]C([B])([B])c1cccc(C(N)=O)n1.
What is the InChIKey of CID 174091336?
The InChIKey is RSIVDNKXVDNRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5B3N2O/c8-7(9,10)5-3-1-2-4(12-5)6(11)13/h1-3H,(H2,11,13).
What are the key properties of CID 174091336?
CID 174091336 has a molecular weight of 165.57 g/mol, XLogP of -1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174091336 is sourced from PubChem (CID 174091336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).