CID 89307887

C7H7BN4 — CID 89307887

IUPAC—
SMILES[B]c1ccc2c(N)nc(C)nn12
InChIInChI=1S/C7H7BN4/c1-4-10-7(9)5-2-3-6(8)12(5)11-4/h2-3H,1H3,(H2,9,10,11)
InChIKeyCFMFZMHQCOOPRZ-UHFFFAOYSA-N
MW157.97 g/mol
LogP-0.59
Rot. Bonds

About CID 89307887

CID 89307887 (PubChem CID 89307887) has the molecular formula C7H7BN4 and a molecular weight of 157.97 g/mol.

Molecular Properties

Compound NameCID 89307887
PubChem CID89307887
Molecular FormulaC7H7BN4
Molecular Weight157.97 g/mol
Exact Mass158.08
IUPAC Name—
SMILES[B]c1ccc2c(N)nc(C)nn12
InChIInChI=1S/C7H7BN4/c1-4-10-7(9)5-2-3-6(8)12(5)11-4/h2-3H,1H3,(H2,9,10,11)
InChIKeyCFMFZMHQCOOPRZ-UHFFFAOYSA-N
XLogP-0.59
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.97
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 89307887?
The IUPAC name of CID 89307887 (CID 89307887) is not available.
What is the SMILES notation for CID 89307887?
The canonical SMILES for CID 89307887 is [B]c1ccc2c(N)nc(C)nn12.
What is the InChIKey of CID 89307887?
The InChIKey is CFMFZMHQCOOPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BN4/c1-4-10-7(9)5-2-3-6(8)12(5)11-4/h2-3H,1H3,(H2,9,10,11).
What are the key properties of CID 89307887?
CID 89307887 has a molecular weight of 157.97 g/mol, XLogP of -0.59, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89307887 is sourced from PubChem (CID 89307887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).