CID 177027787

C9H9BN2O — CID 177027787

IUPAC—
SMILES[B]c1cnc2c(c1)NC(=O)C2(C)C
InChIInChI=1S/C9H9BN2O/c1-9(2)7-6(12-8(9)13)3-5(10)4-11-7/h3-4H,1-2H3,(H,12,13)
InChIKeyXOUGHMUIWQQFPG-UHFFFAOYSA-N
MW172.00 g/mol
LogP0.11
Rot. Bonds

About CID 177027787

CID 177027787 (PubChem CID 177027787) has the molecular formula C9H9BN2O and a molecular weight of 172.00 g/mol.

Molecular Properties

Compound NameCID 177027787
PubChem CID177027787
Molecular FormulaC9H9BN2O
Molecular Weight172.00 g/mol
Exact Mass172.08
IUPAC Name—
SMILES[B]c1cnc2c(c1)NC(=O)C2(C)C
InChIInChI=1S/C9H9BN2O/c1-9(2)7-6(12-8(9)13)3-5(10)4-11-7/h3-4H,1-2H3,(H,12,13)
InChIKeyXOUGHMUIWQQFPG-UHFFFAOYSA-N
XLogP0.11
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.00
LogP ≤ 50.11
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 177027787?
The IUPAC name of CID 177027787 (CID 177027787) is not available.
What is the SMILES notation for CID 177027787?
The canonical SMILES for CID 177027787 is [B]c1cnc2c(c1)NC(=O)C2(C)C.
What is the InChIKey of CID 177027787?
The InChIKey is XOUGHMUIWQQFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BN2O/c1-9(2)7-6(12-8(9)13)3-5(10)4-11-7/h3-4H,1-2H3,(H,12,13).
What are the key properties of CID 177027787?
CID 177027787 has a molecular weight of 172.00 g/mol, XLogP of 0.11, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177027787 is sourced from PubChem (CID 177027787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).