CID 174754084

CH9BNO2 — CID 174754084

IUPAC—
SMILESC[B]N.O.O
InChIInChI=1S/CH5BN.2H2O/c1-2-3;;/h3H2,1H3;2*1H2
InChIKeyKTCCSPNYTPBQGO-UHFFFAOYSA-N
MW77.90 g/mol
LogP-2.04
Rot. Bonds

About CID 174754084

CID 174754084 (PubChem CID 174754084) has the molecular formula CH9BNO2 and a molecular weight of 77.90 g/mol.

Molecular Properties

Compound NameCID 174754084
PubChem CID174754084
Molecular FormulaCH9BNO2
Molecular Weight77.90 g/mol
Exact Mass78.07
IUPAC Name—
SMILESC[B]N.O.O
InChIInChI=1S/CH5BN.2H2O/c1-2-3;;/h3H2,1H3;2*1H2
InChIKeyKTCCSPNYTPBQGO-UHFFFAOYSA-N
XLogP-2.04
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50077.90
LogP ≤ 5-2.04
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 174754084?
The IUPAC name of CID 174754084 (CID 174754084) is not available.
What is the SMILES notation for CID 174754084?
The canonical SMILES for CID 174754084 is C[B]N.O.O.
What is the InChIKey of CID 174754084?
The InChIKey is KTCCSPNYTPBQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/CH5BN.2H2O/c1-2-3;;/h3H2,1H3;2*1H2.
What are the key properties of CID 174754084?
CID 174754084 has a molecular weight of 77.90 g/mol, XLogP of -2.04, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174754084 is sourced from PubChem (CID 174754084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).