CID 20772165

C7H8BN3O2 — CID 20772165

IUPAC—
SMILES[B]C(=O)N(C)c1ncc(C)c(=O)[nH]1
InChIInChI=1S/C7H8BN3O2/c1-4-3-9-7(10-5(4)12)11(2)6(8)13/h3H,1-2H3,(H,9,10,12)
InChIKeyPKIDCNOXRIYVCN-UHFFFAOYSA-N
MW176.97 g/mol
LogP-0.20
Rot. Bonds1

About CID 20772165

CID 20772165 (PubChem CID 20772165) has the molecular formula C7H8BN3O2 and a molecular weight of 176.97 g/mol.

Molecular Properties

Compound NameCID 20772165
PubChem CID20772165
Molecular FormulaC7H8BN3O2
Molecular Weight176.97 g/mol
Exact Mass177.07
IUPAC Name—
SMILES[B]C(=O)N(C)c1ncc(C)c(=O)[nH]1
InChIInChI=1S/C7H8BN3O2/c1-4-3-9-7(10-5(4)12)11(2)6(8)13/h3H,1-2H3,(H,9,10,12)
InChIKeyPKIDCNOXRIYVCN-UHFFFAOYSA-N
XLogP-0.20
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.97
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 20772165?
The IUPAC name of CID 20772165 (CID 20772165) is not available.
What is the SMILES notation for CID 20772165?
The canonical SMILES for CID 20772165 is [B]C(=O)N(C)c1ncc(C)c(=O)[nH]1.
What is the InChIKey of CID 20772165?
The InChIKey is PKIDCNOXRIYVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BN3O2/c1-4-3-9-7(10-5(4)12)11(2)6(8)13/h3H,1-2H3,(H,9,10,12).
What are the key properties of CID 20772165?
CID 20772165 has a molecular weight of 176.97 g/mol, XLogP of -0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20772165 is sourced from PubChem (CID 20772165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).