CID 163987538

C9H8BNO — CID 163987538

IUPAC—
SMILES[B]c1ccc2c(c1)CNC(=O)C2
InChIInChI=1S/C9H8BNO/c10-8-2-1-6-4-9(12)11-5-7(6)3-8/h1-3H,4-5H2,(H,11,12)
InChIKeyKEZJZJJCEFLCBO-UHFFFAOYSA-N
MW156.98 g/mol
LogP-0.35
Rot. Bonds

About CID 163987538

CID 163987538 (PubChem CID 163987538) has the molecular formula C9H8BNO and a molecular weight of 156.98 g/mol.

Molecular Properties

Compound NameCID 163987538
PubChem CID163987538
Molecular FormulaC9H8BNO
Molecular Weight156.98 g/mol
Exact Mass157.07
IUPAC Name—
SMILES[B]c1ccc2c(c1)CNC(=O)C2
InChIInChI=1S/C9H8BNO/c10-8-2-1-6-4-9(12)11-5-7(6)3-8/h1-3H,4-5H2,(H,11,12)
InChIKeyKEZJZJJCEFLCBO-UHFFFAOYSA-N
XLogP-0.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.98
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-iodo-2,4-dihydro-1H-isoquinolin-3-one
CID 143496799
2,4-dihydro-1H-isoquinolin-3-one;ethane;methane
CID 158727662
7-benzyl-2,4-dihydro-1H-isoquinolin-3-one
CID 139839851
3-oxo-2,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 135742200
2-methyl-7,8-dihydro-5H-1,7-naphthyridin-6-one
CID 130250553
1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 71356739
aziridin-2-one
CID 158991665
7-[[(Z)-3-(4-methylphenyl)-1-methylsulfanyl-3-oxoprop-1-enyl]amino]-2,4-dihydro-1H-isoquinolin-3-one
CID 161069206
1-methyl-5,7-dihydro-4H-pyrazolo[4,5-c]pyridin-6-one
CID 130251334
8-amino-2,4-dihydro-1H-isoquinolin-3-one
CID 124925857
CID 89225791
CID 89225791
aziridin-2-one;naphthalene
CID 20975737

Frequently Asked Questions

What is the IUPAC name of CID 163987538?
The IUPAC name of CID 163987538 (CID 163987538) is not available.
What is the SMILES notation for CID 163987538?
The canonical SMILES for CID 163987538 is [B]c1ccc2c(c1)CNC(=O)C2.
What is the InChIKey of CID 163987538?
The InChIKey is KEZJZJJCEFLCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BNO/c10-8-2-1-6-4-9(12)11-5-7(6)3-8/h1-3H,4-5H2,(H,11,12).
What are the key properties of CID 163987538?
CID 163987538 has a molecular weight of 156.98 g/mol, XLogP of -0.35, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163987538 is sourced from PubChem (CID 163987538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).