CID 140685979

C4H7BKN2O3 — CID 140685979

IUPAC—
SMILES[K+].[O-][B]O.[OH-].c1c[nH+]ccn1
InChIInChI=1S/C4H4N2.BHO2.K.H2O/c1-2-6-4-3-5-1;2-1-3;;/h1-4H;2H;;1H2/q;-1;+1;
InChIKeyLOJRYEIMCAMJDH-UHFFFAOYSA-N
MW181.02 g/mol
LogP-5.40
Rot. Bonds

About CID 140685979

CID 140685979 (PubChem CID 140685979) has the molecular formula C4H7BKN2O3 and a molecular weight of 181.02 g/mol.

Molecular Properties

Compound NameCID 140685979
PubChem CID140685979
Molecular FormulaC4H7BKN2O3
Molecular Weight181.02 g/mol
Exact Mass181.02
IUPAC Name—
SMILES[K+].[O-][B]O.[OH-].c1c[nH+]ccn1
InChIInChI=1S/C4H4N2.BHO2.K.H2O/c1-2-6-4-3-5-1;2-1-3;;/h1-4H;2H;;1H2/q;-1;+1;
InChIKeyLOJRYEIMCAMJDH-UHFFFAOYSA-N
XLogP-5.40
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.02
LogP ≤ 5-5.40
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 140685979?
The IUPAC name of CID 140685979 (CID 140685979) is not available.
What is the SMILES notation for CID 140685979?
The canonical SMILES for CID 140685979 is [K+].[O-][B]O.[OH-].c1c[nH+]ccn1.
What is the InChIKey of CID 140685979?
The InChIKey is LOJRYEIMCAMJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2.BHO2.K.H2O/c1-2-6-4-3-5-1;2-1-3;;/h1-4H;2H;;1H2/q;-1;+1;.
What are the key properties of CID 140685979?
CID 140685979 has a molecular weight of 181.02 g/mol, XLogP of -5.40, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140685979 is sourced from PubChem (CID 140685979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).