CID 176935653

C7H11BN2O — CID 176935653

IUPAC—
SMILES[B]n1c(C)c(C(C)C)[nH]c1=O
InChIInChI=1S/C7H11BN2O/c1-4(2)6-5(3)10(8)7(11)9-6/h4H,1-3H3,(H,9,11)
InChIKeySLETYGBDYKHLIU-UHFFFAOYSA-N
MW149.99 g/mol
LogP0.54
Rot. Bonds1

About CID 176935653

CID 176935653 (PubChem CID 176935653) has the molecular formula C7H11BN2O and a molecular weight of 149.99 g/mol.

Molecular Properties

Compound NameCID 176935653
PubChem CID176935653
Molecular FormulaC7H11BN2O
Molecular Weight149.99 g/mol
Exact Mass150.10
IUPAC Name—
SMILES[B]n1c(C)c(C(C)C)[nH]c1=O
InChIInChI=1S/C7H11BN2O/c1-4(2)6-5(3)10(8)7(11)9-6/h4H,1-3H3,(H,9,11)
InChIKeySLETYGBDYKHLIU-UHFFFAOYSA-N
XLogP0.54
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.99
LogP ≤ 50.54
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 176935653?
The IUPAC name of CID 176935653 (CID 176935653) is not available.
What is the SMILES notation for CID 176935653?
The canonical SMILES for CID 176935653 is [B]n1c(C)c(C(C)C)[nH]c1=O.
What is the InChIKey of CID 176935653?
The InChIKey is SLETYGBDYKHLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BN2O/c1-4(2)6-5(3)10(8)7(11)9-6/h4H,1-3H3,(H,9,11).
What are the key properties of CID 176935653?
CID 176935653 has a molecular weight of 149.99 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176935653 is sourced from PubChem (CID 176935653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).