CID 160855081

C7H7BN3O2 — CID 160855081

IUPAC—
SMILESO=C1[B]CCC1=O.c1cnnnc1
InChIInChI=1S/C4H4BO2.C3H3N3/c6-3-1-2-5-4(3)7;1-2-4-6-5-3-1/h1-2H2;1-3H
InChIKeyNFFMHYUROKTNBJ-UHFFFAOYSA-N
MW175.96 g/mol
LogP-0.52
Rot. Bonds

About CID 160855081

CID 160855081 (PubChem CID 160855081) has the molecular formula C7H7BN3O2 and a molecular weight of 175.96 g/mol.

Molecular Properties

Compound NameCID 160855081
PubChem CID160855081
Molecular FormulaC7H7BN3O2
Molecular Weight175.96 g/mol
Exact Mass176.06
IUPAC Name—
SMILESO=C1[B]CCC1=O.c1cnnnc1
InChIInChI=1S/C4H4BO2.C3H3N3/c6-3-1-2-5-4(3)7;1-2-4-6-5-3-1/h1-2H2;1-3H
InChIKeyNFFMHYUROKTNBJ-UHFFFAOYSA-N
XLogP-0.52
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.96
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 160855081 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 160855081?
The IUPAC name of CID 160855081 (CID 160855081) is not available.
What is the SMILES notation for CID 160855081?
The canonical SMILES for CID 160855081 is O=C1[B]CCC1=O.c1cnnnc1.
What is the InChIKey of CID 160855081?
The InChIKey is NFFMHYUROKTNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BO2.C3H3N3/c6-3-1-2-5-4(3)7;1-2-4-6-5-3-1/h1-2H2;1-3H.
What are the key properties of CID 160855081?
CID 160855081 has a molecular weight of 175.96 g/mol, XLogP of -0.52, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160855081 is sourced from PubChem (CID 160855081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).