CID 87410618

C7H6BN2 — CID 87410618

IUPAC—
SMILES[B].c1cnc2cc[nH]c2c1
InChIInChI=1S/C7H6N2.B/c1-2-6-7(8-4-1)3-5-9-6;/h1-5,9H;
InChIKeyCAWUBPOONMIFRP-UHFFFAOYSA-N
MW128.95 g/mol
LogP1.18
Rot. Bonds

About CID 87410618

CID 87410618 (PubChem CID 87410618) has the molecular formula C7H6BN2 and a molecular weight of 128.95 g/mol.

Molecular Properties

Compound NameCID 87410618
PubChem CID87410618
Molecular FormulaC7H6BN2
Molecular Weight128.95 g/mol
Exact Mass129.06
IUPAC Name—
SMILES[B].c1cnc2cc[nH]c2c1
InChIInChI=1S/C7H6N2.B/c1-2-6-7(8-4-1)3-5-9-6;/h1-5,9H;
InChIKeyCAWUBPOONMIFRP-UHFFFAOYSA-N
XLogP1.18
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.95
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 87410618?
The IUPAC name of CID 87410618 (CID 87410618) is not available.
What is the SMILES notation for CID 87410618?
The canonical SMILES for CID 87410618 is [B].c1cnc2cc[nH]c2c1.
What is the InChIKey of CID 87410618?
The InChIKey is CAWUBPOONMIFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2.B/c1-2-6-7(8-4-1)3-5-9-6;/h1-5,9H;.
What are the key properties of CID 87410618?
CID 87410618 has a molecular weight of 128.95 g/mol, XLogP of 1.18, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87410618 is sourced from PubChem (CID 87410618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).