CID 88899203

C7H6BNO — CID 88899203

IUPAC—
SMILES[B]c1ccc(CC=O)cn1
InChIInChI=1S/C7H6BNO/c8-7-2-1-6(3-4-10)5-9-7/h1-2,4-5H,3H2
InChIKeyMSMJZDCQRWNKQJ-UHFFFAOYSA-N
MW130.94 g/mol
LogP-0.38
Rot. Bonds2

About CID 88899203

CID 88899203 (PubChem CID 88899203) has the molecular formula C7H6BNO and a molecular weight of 130.94 g/mol.

Molecular Properties

Compound NameCID 88899203
PubChem CID88899203
Molecular FormulaC7H6BNO
Molecular Weight130.94 g/mol
Exact Mass131.05
IUPAC Name—
SMILES[B]c1ccc(CC=O)cn1
InChIInChI=1S/C7H6BNO/c8-7-2-1-6(3-4-10)5-9-7/h1-2,4-5H,3H2
InChIKeyMSMJZDCQRWNKQJ-UHFFFAOYSA-N
XLogP-0.38
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.94
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88899203?
The IUPAC name of CID 88899203 (CID 88899203) is not available.
What is the SMILES notation for CID 88899203?
The canonical SMILES for CID 88899203 is [B]c1ccc(CC=O)cn1.
What is the InChIKey of CID 88899203?
The InChIKey is MSMJZDCQRWNKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BNO/c8-7-2-1-6(3-4-10)5-9-7/h1-2,4-5H,3H2.
What are the key properties of CID 88899203?
CID 88899203 has a molecular weight of 130.94 g/mol, XLogP of -0.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88899203 is sourced from PubChem (CID 88899203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).