(3-acetamido-5-cyclohexyl-2-hydroxyphenyl)arsonic acid

C14H20AsNO5 — CID 151097783

IUPAC(3-acetamido-5-cyclohexyl-2-hydroxyphenyl)arsonic acid
SMILESCC(=O)Nc1cc(C2CCCCC2)cc([As](=O)(O)O)c1O
InChIInChI=1S/C14H20AsNO5/c1-9(17)16-13-8-11(10-5-3-2-4-6-10)7-12(14(13)18)15(19,20)21/h7-8,10,18H,2-6H2,1H3,(H,16,17)(H2,19,20,21)
InChIKeyMNMKEXRYNPYVOD-UHFFFAOYSA-N
MW357.24 g/mol
LogP0.96
Rot. Bonds3

About (3-acetamido-5-cyclohexyl-2-hydroxyphenyl)arsonic acid

(3-acetamido-5-cyclohexyl-2-hydroxyphenyl)arsonic acid (PubChem CID 151097783) has the molecular formula C14H20AsNO5 and a molecular weight of 357.24 g/mol. Its IUPAC name is (3-acetamido-5-cyclohexyl-2-hydroxyphenyl)arsonic acid.

Molecular Properties

Compound Name(3-acetamido-5-cyclohexyl-2-hydroxyphenyl)arsonic acid
PubChem CID151097783
Molecular FormulaC14H20AsNO5
Molecular Weight357.24 g/mol
Exact Mass357.06
IUPAC Name(3-acetamido-5-cyclohexyl-2-hydroxyphenyl)arsonic acid
SMILESCC(=O)Nc1cc(C2CCCCC2)cc([As](=O)(O)O)c1O
InChIInChI=1S/C14H20AsNO5/c1-9(17)16-13-8-11(10-5-3-2-4-6-10)7-12(14(13)18)15(19,20)21/h7-8,10,18H,2-6H2,1H3,(H,16,17)(H2,19,20,21)
InChIKeyMNMKEXRYNPYVOD-UHFFFAOYSA-N
XLogP0.96
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-acetamido-5-cyclohexyl-2-hydroxyphenyl)arsonic acid?
The IUPAC name of (3-acetamido-5-cyclohexyl-2-hydroxyphenyl)arsonic acid (CID 151097783) is (3-acetamido-5-cyclohexyl-2-hydroxyphenyl)arsonic acid.
What is the SMILES notation for (3-acetamido-5-cyclohexyl-2-hydroxyphenyl)arsonic acid?
The canonical SMILES for (3-acetamido-5-cyclohexyl-2-hydroxyphenyl)arsonic acid is CC(=O)Nc1cc(C2CCCCC2)cc([As](=O)(O)O)c1O.
What is the InChIKey of (3-acetamido-5-cyclohexyl-2-hydroxyphenyl)arsonic acid?
The InChIKey is MNMKEXRYNPYVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20AsNO5/c1-9(17)16-13-8-11(10-5-3-2-4-6-10)7-12(14(13)18)15(19,20)21/h7-8,10,18H,2-6H2,1H3,(H,16,17)(H2,19,20,21).
What are the key properties of (3-acetamido-5-cyclohexyl-2-hydroxyphenyl)arsonic acid?
(3-acetamido-5-cyclohexyl-2-hydroxyphenyl)arsonic acid has a molecular weight of 357.24 g/mol, XLogP of 0.96, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamido-5-cyclohexyl-2-hydroxyphenyl)arsonic acid is sourced from PubChem (CID 151097783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).