CID 170979530

C7H9BN2O — CID 170979530

IUPAC—
SMILES[B]c1c(CC)cnn(C)c1=O
InChIInChI=1S/C7H9BN2O/c1-3-5-4-9-10(2)7(11)6(5)8/h4H,3H2,1-2H3
InChIKeyICEDFTVPZABYJZ-UHFFFAOYSA-N
MW147.97 g/mol
LogP-0.86
Rot. Bonds1

About CID 170979530

CID 170979530 (PubChem CID 170979530) has the molecular formula C7H9BN2O and a molecular weight of 147.97 g/mol.

Molecular Properties

Compound NameCID 170979530
PubChem CID170979530
Molecular FormulaC7H9BN2O
Molecular Weight147.97 g/mol
Exact Mass148.08
IUPAC Name—
SMILES[B]c1c(CC)cnn(C)c1=O
InChIInChI=1S/C7H9BN2O/c1-3-5-4-9-10(2)7(11)6(5)8/h4H,3H2,1-2H3
InChIKeyICEDFTVPZABYJZ-UHFFFAOYSA-N
XLogP-0.86
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.97
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
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 170979530?
The IUPAC name of CID 170979530 (CID 170979530) is not available.
What is the SMILES notation for CID 170979530?
The canonical SMILES for CID 170979530 is [B]c1c(CC)cnn(C)c1=O.
What is the InChIKey of CID 170979530?
The InChIKey is ICEDFTVPZABYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BN2O/c1-3-5-4-9-10(2)7(11)6(5)8/h4H,3H2,1-2H3.
What are the key properties of CID 170979530?
CID 170979530 has a molecular weight of 147.97 g/mol, XLogP of -0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170979530 is sourced from PubChem (CID 170979530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).