CID 162765558

C13H15BClNO — CID 162765558

IUPAC—
SMILESCC.[B]C(C)C(=O)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C11H9BClNO.C2H6/c1-6(12)11(15)9-5-14-10-3-2-7(13)4-8(9)10;1-2/h2-6,14H,1H3;1-2H3
InChIKeyTZJSZIQPAAZWSM-UHFFFAOYSA-N
MW247.53 g/mol
LogP4.01
Rot. Bonds2

About CID 162765558

CID 162765558 (PubChem CID 162765558) has the molecular formula C13H15BClNO and a molecular weight of 247.53 g/mol.

Molecular Properties

Compound NameCID 162765558
PubChem CID162765558
Molecular FormulaC13H15BClNO
Molecular Weight247.53 g/mol
Exact Mass247.09
IUPAC Name—
SMILESCC.[B]C(C)C(=O)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C11H9BClNO.C2H6/c1-6(12)11(15)9-5-14-10-3-2-7(13)4-8(9)10;1-2/h2-6,14H,1H3;1-2H3
InChIKeyTZJSZIQPAAZWSM-UHFFFAOYSA-N
XLogP4.01
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.53
LogP ≤ 54.01
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

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5-chloro-N-propyl-1H-indole-3-carboxamide
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(5-chloro-1H-indol-3-yl)-(2,4,6-trifluorophenyl)methanone
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1-(5-chloro-1H-indol-3-yl)-3-methylbutan-2-one
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(5-chloro-1H-indol-3-yl)-(2-methylsulfanylphenyl)methanone
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5-chloro-1H-indole-3-carbonyl azide
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Frequently Asked Questions

What is the IUPAC name of CID 162765558?
The IUPAC name of CID 162765558 (CID 162765558) is not available.
What is the SMILES notation for CID 162765558?
The canonical SMILES for CID 162765558 is CC.[B]C(C)C(=O)c1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of CID 162765558?
The InChIKey is TZJSZIQPAAZWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BClNO.C2H6/c1-6(12)11(15)9-5-14-10-3-2-7(13)4-8(9)10;1-2/h2-6,14H,1H3;1-2H3.
What are the key properties of CID 162765558?
CID 162765558 has a molecular weight of 247.53 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162765558 is sourced from PubChem (CID 162765558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).