CID 89169196

C9H8BNO2 — CID 89169196

IUPAC—
SMILES[B]c1ccc(C(=O)C(=O)NC)cc1
InChIInChI=1S/C9H8BNO2/c1-11-9(13)8(12)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,11,13)
InChIKeyBCTQLJUCAGWTNA-UHFFFAOYSA-N
MW172.98 g/mol
LogP-0.59
Rot. Bonds2

About CID 89169196

CID 89169196 (PubChem CID 89169196) has the molecular formula C9H8BNO2 and a molecular weight of 172.98 g/mol.

Molecular Properties

Compound NameCID 89169196
PubChem CID89169196
Molecular FormulaC9H8BNO2
Molecular Weight172.98 g/mol
Exact Mass173.06
IUPAC Name—
SMILES[B]c1ccc(C(=O)C(=O)NC)cc1
InChIInChI=1S/C9H8BNO2/c1-11-9(13)8(12)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,11,13)
InChIKeyBCTQLJUCAGWTNA-UHFFFAOYSA-N
XLogP-0.59
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.98
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-(3-bromo-4-methoxyphenyl)-N-methyl-2-oxoacetamide
CID 82123910
2-(4-methoxy-3-propan-2-ylphenyl)-N-methyl-2-oxoacetamide
CID 82116578
CID 153373554
CID 153373554
2-(2-chlorophenyl)-N-methyl-2-oxoacetamide
CID 140990273
N,N'-di((113C)methyl)oxamide
CID 169438737
2-(4-bromophenyl)-N-hydroxy-2-oxoacetamide
CID 131176742
ethane;2-(3-fluoro-4,5-dihydroxyphenyl)-N-methyl-2-oxoacetamide
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(E)-N-methyl-2,3-diphenylbut-2-enamide
CID 142095500

Frequently Asked Questions

What is the IUPAC name of CID 89169196?
The IUPAC name of CID 89169196 (CID 89169196) is not available.
What is the SMILES notation for CID 89169196?
The canonical SMILES for CID 89169196 is [B]c1ccc(C(=O)C(=O)NC)cc1.
What is the InChIKey of CID 89169196?
The InChIKey is BCTQLJUCAGWTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BNO2/c1-11-9(13)8(12)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,11,13).
What are the key properties of CID 89169196?
CID 89169196 has a molecular weight of 172.98 g/mol, XLogP of -0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89169196 is sourced from PubChem (CID 89169196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).