CID 172578996

C8H10BN2O — CID 172578996

IUPAC—
SMILESNc1cc([B]O)cc(C2CC2)n1
InChIInChI=1S/C8H10BN2O/c10-8-4-6(9-12)3-7(11-8)5-1-2-5/h3-5,12H,1-2H2,(H2,10,11)
InChIKeyWVZSEQZYICKRSR-UHFFFAOYSA-N
MW160.99 g/mol
LogP-0.22
Rot. Bonds2

About CID 172578996

CID 172578996 (PubChem CID 172578996) has the molecular formula C8H10BN2O and a molecular weight of 160.99 g/mol.

Molecular Properties

Compound NameCID 172578996
PubChem CID172578996
Molecular FormulaC8H10BN2O
Molecular Weight160.99 g/mol
Exact Mass161.09
IUPAC Name—
SMILESNc1cc([B]O)cc(C2CC2)n1
InChIInChI=1S/C8H10BN2O/c10-8-4-6(9-12)3-7(11-8)5-1-2-5/h3-5,12H,1-2H2,(H2,10,11)
InChIKeyWVZSEQZYICKRSR-UHFFFAOYSA-N
XLogP-0.22
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.99
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
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 172578996?
The IUPAC name of CID 172578996 (CID 172578996) is not available.
What is the SMILES notation for CID 172578996?
The canonical SMILES for CID 172578996 is Nc1cc([B]O)cc(C2CC2)n1.
What is the InChIKey of CID 172578996?
The InChIKey is WVZSEQZYICKRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BN2O/c10-8-4-6(9-12)3-7(11-8)5-1-2-5/h3-5,12H,1-2H2,(H2,10,11).
What are the key properties of CID 172578996?
CID 172578996 has a molecular weight of 160.99 g/mol, XLogP of -0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172578996 is sourced from PubChem (CID 172578996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).