(5-acetamido-2-hydroxyphenyl)arsonic acid;pyrimidine

C12H14AsN3O5 — CID 174391050

IUPAC(5-acetamido-2-hydroxyphenyl)arsonic acid;pyrimidine
SMILESCC(=O)Nc1ccc(O)c([As](=O)(O)O)c1.c1cncnc1
InChIInChI=1S/C8H10AsNO5.C4H4N2/c1-5(11)10-6-2-3-8(12)7(4-6)9(13,14)15;1-2-5-4-6-3-1/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);1-4H
InChIKeyDJDYKVXHEHXBQL-UHFFFAOYSA-N
MW355.18 g/mol
LogP-0.61
Rot. Bonds2

About (5-acetamido-2-hydroxyphenyl)arsonic acid;pyrimidine

(5-acetamido-2-hydroxyphenyl)arsonic acid;pyrimidine (PubChem CID 174391050) has the molecular formula C12H14AsN3O5 and a molecular weight of 355.18 g/mol. Its IUPAC name is (5-acetamido-2-hydroxyphenyl)arsonic acid;pyrimidine.

Molecular Properties

Compound Name(5-acetamido-2-hydroxyphenyl)arsonic acid;pyrimidine
PubChem CID174391050
Molecular FormulaC12H14AsN3O5
Molecular Weight355.18 g/mol
Exact Mass355.01
IUPAC Name(5-acetamido-2-hydroxyphenyl)arsonic acid;pyrimidine
SMILESCC(=O)Nc1ccc(O)c([As](=O)(O)O)c1.c1cncnc1
InChIInChI=1S/C8H10AsNO5.C4H4N2/c1-5(11)10-6-2-3-8(12)7(4-6)9(13,14)15;1-2-5-4-6-3-1/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);1-4H
InChIKeyDJDYKVXHEHXBQL-UHFFFAOYSA-N
XLogP-0.61
TPSA132.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium;(5-acetamido-2-hydroxyphenyl)arsonic acid;benzoic acid;hydride
CID 174378111
(4-acetamido-2-hydroxyphenyl)arsonic acid;1-methyl-3-nitrobenzene
CID 157071067
N-(3-fluoro-4-hydroxyphenyl)acetamide
CID 3014069
(2-hydroxy-5-methylphenyl)arsonic acid
CID 20978299
(4-acetamido-2-hydroxyphenyl)arsonic acid;3-bromobenzoic acid
CID 175313763
(4-acetamido-2-hydroxyphenyl)arsonic acid;3-ethylbenzoic acid
CID 174637545
(5-acetamido-4-chloro-2-hydroxyphenyl)arsonic acid
CID 174660014
(4-acetamido-2-hydroxy-3-pyridin-3-ylphenyl)arsonic acid
CID 150859576
(3-acetamido-2-hydroxyphenyl)arsonic acid
CID 154325288
(4-acetamido-2-hydroxyphenyl)arsonic acid;2-methoxybenzenesulfonyl chloride
CID 174774799
(4-acetamido-2-hydroxyphenyl)arsonic acid;3-(diaminomethylideneamino)benzoic acid
CID 174647992
CID 174311569
CID 174311569

Frequently Asked Questions

What is the IUPAC name of (5-acetamido-2-hydroxyphenyl)arsonic acid;pyrimidine?
The IUPAC name of (5-acetamido-2-hydroxyphenyl)arsonic acid;pyrimidine (CID 174391050) is (5-acetamido-2-hydroxyphenyl)arsonic acid;pyrimidine.
What is the SMILES notation for (5-acetamido-2-hydroxyphenyl)arsonic acid;pyrimidine?
The canonical SMILES for (5-acetamido-2-hydroxyphenyl)arsonic acid;pyrimidine is CC(=O)Nc1ccc(O)c([As](=O)(O)O)c1.c1cncnc1.
What is the InChIKey of (5-acetamido-2-hydroxyphenyl)arsonic acid;pyrimidine?
The InChIKey is DJDYKVXHEHXBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10AsNO5.C4H4N2/c1-5(11)10-6-2-3-8(12)7(4-6)9(13,14)15;1-2-5-4-6-3-1/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);1-4H.
What are the key properties of (5-acetamido-2-hydroxyphenyl)arsonic acid;pyrimidine?
(5-acetamido-2-hydroxyphenyl)arsonic acid;pyrimidine has a molecular weight of 355.18 g/mol, XLogP of -0.61, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetamido-2-hydroxyphenyl)arsonic acid;pyrimidine is sourced from PubChem (CID 174391050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).