CID 171104438

C17H12BClN2O — CID 171104438

IUPAC—
SMILES[B]c1ccc2c(c1)-n1c(nc(=O)c3c(Cl)cccc31)C2(C)C
InChIInChI=1S/C17H12BClN2O/c1-17(2)10-7-6-9(18)8-13(10)21-12-5-3-4-11(19)14(12)15(22)20-16(17)21/h3-8H,1-2H3
InChIKeyZGQHQTVQNIAVJI-UHFFFAOYSA-N
MW306.56 g/mol
LogP2.47
Rot. Bonds

About CID 171104438

CID 171104438 (PubChem CID 171104438) has the molecular formula C17H12BClN2O and a molecular weight of 306.56 g/mol.

Molecular Properties

Compound NameCID 171104438
PubChem CID171104438
Molecular FormulaC17H12BClN2O
Molecular Weight306.56 g/mol
Exact Mass306.07
IUPAC Name—
SMILES[B]c1ccc2c(c1)-n1c(nc(=O)c3c(Cl)cccc31)C2(C)C
InChIInChI=1S/C17H12BClN2O/c1-17(2)10-7-6-9(18)8-13(10)21-12-5-3-4-11(19)14(12)15(22)20-16(17)21/h3-8H,1-2H3
InChIKeyZGQHQTVQNIAVJI-UHFFFAOYSA-N
XLogP2.47
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.56
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 171104438?
The IUPAC name of CID 171104438 (CID 171104438) is not available.
What is the SMILES notation for CID 171104438?
The canonical SMILES for CID 171104438 is [B]c1ccc2c(c1)-n1c(nc(=O)c3c(Cl)cccc31)C2(C)C.
What is the InChIKey of CID 171104438?
The InChIKey is ZGQHQTVQNIAVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BClN2O/c1-17(2)10-7-6-9(18)8-13(10)21-12-5-3-4-11(19)14(12)15(22)20-16(17)21/h3-8H,1-2H3.
What are the key properties of CID 171104438?
CID 171104438 has a molecular weight of 306.56 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171104438 is sourced from PubChem (CID 171104438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).