CID 178051704

C7H11BN2O2 — CID 178051704

IUPAC—
SMILESCCOC.[B]c1cc(C=O)n[nH]1
InChIInChI=1S/C4H3BN2O.C3H8O/c5-4-1-3(2-8)6-7-4;1-3-4-2/h1-2H,(H,6,7);3H2,1-2H3
InChIKeyMQFRPBVIAXXQGW-UHFFFAOYSA-N
MW165.99 g/mol
LogP-0.33
Rot. Bonds2

About CID 178051704

CID 178051704 (PubChem CID 178051704) has the molecular formula C7H11BN2O2 and a molecular weight of 165.99 g/mol.

Molecular Properties

Compound NameCID 178051704
PubChem CID178051704
Molecular FormulaC7H11BN2O2
Molecular Weight165.99 g/mol
Exact Mass166.09
IUPAC Name—
SMILESCCOC.[B]c1cc(C=O)n[nH]1
InChIInChI=1S/C4H3BN2O.C3H8O/c5-4-1-3(2-8)6-7-4;1-3-4-2/h1-2H,(H,6,7);3H2,1-2H3
InChIKeyMQFRPBVIAXXQGW-UHFFFAOYSA-N
XLogP-0.33
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.99
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 178051704?
The IUPAC name of CID 178051704 (CID 178051704) is not available.
What is the SMILES notation for CID 178051704?
The canonical SMILES for CID 178051704 is CCOC.[B]c1cc(C=O)n[nH]1.
What is the InChIKey of CID 178051704?
The InChIKey is MQFRPBVIAXXQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3BN2O.C3H8O/c5-4-1-3(2-8)6-7-4;1-3-4-2/h1-2H,(H,6,7);3H2,1-2H3.
What are the key properties of CID 178051704?
CID 178051704 has a molecular weight of 165.99 g/mol, XLogP of -0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178051704 is sourced from PubChem (CID 178051704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).