CID 87798938

C13H17AsClO — CID 87798938

IUPAC—
SMILESCC([As]C(C)(C)C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H17AsClO/c1-9(14-13(2,3)4)12(16)10-6-5-7-11(15)8-10/h5-9H,1-4H3
InChIKeyKHJCACOEGVEIEK-UHFFFAOYSA-N
MW299.65 g/mol
LogP4.25
Rot. Bonds3

About CID 87798938

CID 87798938 (PubChem CID 87798938) has the molecular formula C13H17AsClO and a molecular weight of 299.65 g/mol.

Molecular Properties

Compound NameCID 87798938
PubChem CID87798938
Molecular FormulaC13H17AsClO
Molecular Weight299.65 g/mol
Exact Mass299.02
IUPAC Name—
SMILESCC([As]C(C)(C)C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H17AsClO/c1-9(14-13(2,3)4)12(16)10-6-5-7-11(15)8-10/h5-9H,1-4H3
InChIKeyKHJCACOEGVEIEK-UHFFFAOYSA-N
XLogP4.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.65
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-1-(3-chlorophenyl)propan-1-one
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(2R)-2-[tert-butyl(methyl)amino]-1-(3-chlorophenyl)propan-1-one
CID 102183228
(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;hydrobromide
CID 73416166
bis(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one);dihydrochloride
CID 69303018
(2S)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;hydrobromide
CID 73416165
(2R)-1-(3-chlorophenyl)-2-deuterio-2,4,4-trimethylpentan-1-one
CID 153145268
1-(3-chlorophenyl)-2-deuterio-2,4,4-trimethylpentan-1-one
CID 153145267
(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)-2-deuteriopropan-1-one
CID 72950433
1-(3-chlorophenyl)ethanone;1-(3-chlorophenyl)-2-methylpropan-1-one
CID 157068093
2-(tert-butylamino)-1-(3-chlorophenyl)-4-methylpentan-1-one
CID 44542657
1-(3-chlorophenyl)-2-(2-methylbutan-2-ylamino)propan-1-one;hydrochloride
CID 3031068
1-(3-chlorophenyl)-3-(dimethylamino)-2-methylpropan-1-one
CID 11747400

Frequently Asked Questions

What is the IUPAC name of CID 87798938?
The IUPAC name of CID 87798938 (CID 87798938) is not available.
What is the SMILES notation for CID 87798938?
The canonical SMILES for CID 87798938 is CC([As]C(C)(C)C)C(=O)c1cccc(Cl)c1.
What is the InChIKey of CID 87798938?
The InChIKey is KHJCACOEGVEIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17AsClO/c1-9(14-13(2,3)4)12(16)10-6-5-7-11(15)8-10/h5-9H,1-4H3.
What are the key properties of CID 87798938?
CID 87798938 has a molecular weight of 299.65 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87798938 is sourced from PubChem (CID 87798938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).