CID 177030650

C6H7BN2O — CID 177030650

IUPAC—
SMILES[B]c1c(C)cnn(C)c1=O
InChIInChI=1S/C6H7BN2O/c1-4-3-8-9(2)6(10)5(4)7/h3H,1-2H3
InChIKeyGMPUFPXWXCZRNO-UHFFFAOYSA-N
MW133.95 g/mol
LogP-1.12
Rot. Bonds

About CID 177030650

CID 177030650 (PubChem CID 177030650) has the molecular formula C6H7BN2O and a molecular weight of 133.95 g/mol.

Molecular Properties

Compound NameCID 177030650
PubChem CID177030650
Molecular FormulaC6H7BN2O
Molecular Weight133.95 g/mol
Exact Mass134.07
IUPAC Name—
SMILES[B]c1c(C)cnn(C)c1=O
InChIInChI=1S/C6H7BN2O/c1-4-3-8-9(2)6(10)5(4)7/h3H,1-2H3
InChIKeyGMPUFPXWXCZRNO-UHFFFAOYSA-N
XLogP-1.12
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.95
LogP ≤ 5-1.12
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 177030650?
The IUPAC name of CID 177030650 (CID 177030650) is not available.
What is the SMILES notation for CID 177030650?
The canonical SMILES for CID 177030650 is [B]c1c(C)cnn(C)c1=O.
What is the InChIKey of CID 177030650?
The InChIKey is GMPUFPXWXCZRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BN2O/c1-4-3-8-9(2)6(10)5(4)7/h3H,1-2H3.
What are the key properties of CID 177030650?
CID 177030650 has a molecular weight of 133.95 g/mol, XLogP of -1.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177030650 is sourced from PubChem (CID 177030650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).