CID 176676606

C9H5BClNO — CID 176676606

IUPAC—
SMILES[B]c1ccc2c(=O)[nH]cc(Cl)c2c1
InChIInChI=1S/C9H5BClNO/c10-5-1-2-6-7(3-5)8(11)4-12-9(6)13/h1-4H,(H,12,13)
InChIKeyANPRNUUDLSYEFS-UHFFFAOYSA-N
MW189.41 g/mol
LogP0.98
Rot. Bonds

About CID 176676606

CID 176676606 (PubChem CID 176676606) has the molecular formula C9H5BClNO and a molecular weight of 189.41 g/mol.

Molecular Properties

Compound NameCID 176676606
PubChem CID176676606
Molecular FormulaC9H5BClNO
Molecular Weight189.41 g/mol
Exact Mass189.02
IUPAC Name—
SMILES[B]c1ccc2c(=O)[nH]cc(Cl)c2c1
InChIInChI=1S/C9H5BClNO/c10-5-1-2-6-7(3-5)8(11)4-12-9(6)13/h1-4H,(H,12,13)
InChIKeyANPRNUUDLSYEFS-UHFFFAOYSA-N
XLogP0.98
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.41
LogP ≤ 50.98
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

1(2H)-Isoquinolinone
CID 10284
N-(2,2-dichloroethenyl)-4-methylbenzamide
CID 651612
N-(2-Methyl-benzyl)-benzamide
CID 789725
N-methyl-[1,1'-biphenyl]-2-carboxamide
CID 976170
7-Methylisoquinolin-1(2H)-one
CID 15693876
N-benzyl-2-methylbenzamide
CID 226952
N-Styrylbenzamide
CID 6052666
4-phenylisoquinolin-1(2H)-one
CID 12407724
N-methyl-2-toluamide
CID 75111
4-Bromo-1-hydroxyisoquinoline
CID 319772
4-Chloro-N-(2,2-dichloro-vinyl)-benzamide
CID 786380
1(2H)-Isoquinolinone, 2-methyl-
CID 78343

Frequently Asked Questions

What is the IUPAC name of CID 176676606?
The IUPAC name of CID 176676606 (CID 176676606) is not available.
What is the SMILES notation for CID 176676606?
The canonical SMILES for CID 176676606 is [B]c1ccc2c(=O)[nH]cc(Cl)c2c1.
What is the InChIKey of CID 176676606?
The InChIKey is ANPRNUUDLSYEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BClNO/c10-5-1-2-6-7(3-5)8(11)4-12-9(6)13/h1-4H,(H,12,13).
What are the key properties of CID 176676606?
CID 176676606 has a molecular weight of 189.41 g/mol, XLogP of 0.98, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176676606 is sourced from PubChem (CID 176676606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).