CID 178156942

C14H9BN4O — CID 178156942

IUPAC—
SMILES[B]c1ccc(-n2cc3c(n2)-c2cccnc2OC3)cn1
InChIInChI=1S/C14H9BN4O/c15-12-4-3-10(6-17-12)19-7-9-8-20-14-11(13(9)18-19)2-1-5-16-14/h1-7H,8H2
InChIKeyZKSRSJJSZKNDCA-UHFFFAOYSA-N
MW260.06 g/mol
LogP1.02
Rot. Bonds1

About CID 178156942

CID 178156942 (PubChem CID 178156942) has the molecular formula C14H9BN4O and a molecular weight of 260.06 g/mol.

Molecular Properties

Compound NameCID 178156942
PubChem CID178156942
Molecular FormulaC14H9BN4O
Molecular Weight260.06 g/mol
Exact Mass260.09
IUPAC Name—
SMILES[B]c1ccc(-n2cc3c(n2)-c2cccnc2OC3)cn1
InChIInChI=1S/C14H9BN4O/c15-12-4-3-10(6-17-12)19-7-9-8-20-14-11(13(9)18-19)2-1-5-16-14/h1-7H,8H2
InChIKeyZKSRSJJSZKNDCA-UHFFFAOYSA-N
XLogP1.02
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.06
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 178156942?
The IUPAC name of CID 178156942 (CID 178156942) is not available.
What is the SMILES notation for CID 178156942?
The canonical SMILES for CID 178156942 is [B]c1ccc(-n2cc3c(n2)-c2cccnc2OC3)cn1.
What is the InChIKey of CID 178156942?
The InChIKey is ZKSRSJJSZKNDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BN4O/c15-12-4-3-10(6-17-12)19-7-9-8-20-14-11(13(9)18-19)2-1-5-16-14/h1-7H,8H2.
What are the key properties of CID 178156942?
CID 178156942 has a molecular weight of 260.06 g/mol, XLogP of 1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178156942 is sourced from PubChem (CID 178156942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).