(4-acetamido-2-hydroxyphenyl)arsonic acid;3-bromobenzoic acid

C15H15AsBrNO7 — CID 175313763

IUPAC(4-acetamido-2-hydroxyphenyl)arsonic acid;3-bromobenzoic acid
SMILESCC(=O)Nc1ccc([As](=O)(O)O)c(O)c1.O=C(O)c1cccc(Br)c1
InChIInChI=1S/C8H10AsNO5.C7H5BrO2/c1-5(11)10-6-2-3-7(8(12)4-6)9(13,14)15;8-6-3-1-2-5(4-6)7(9)10/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);1-4H,(H,9,10)
InChIKeyKKAKZEVNYHUOJM-UHFFFAOYSA-N
MW476.11 g/mol
LogP1.06
Rot. Bonds3

About (4-acetamido-2-hydroxyphenyl)arsonic acid;3-bromobenzoic acid

(4-acetamido-2-hydroxyphenyl)arsonic acid;3-bromobenzoic acid (PubChem CID 175313763) has the molecular formula C15H15AsBrNO7 and a molecular weight of 476.11 g/mol. Its IUPAC name is (4-acetamido-2-hydroxyphenyl)arsonic acid;3-bromobenzoic acid.

Molecular Properties

Compound Name(4-acetamido-2-hydroxyphenyl)arsonic acid;3-bromobenzoic acid
PubChem CID175313763
Molecular FormulaC15H15AsBrNO7
Molecular Weight476.11 g/mol
Exact Mass474.92
IUPAC Name(4-acetamido-2-hydroxyphenyl)arsonic acid;3-bromobenzoic acid
SMILESCC(=O)Nc1ccc([As](=O)(O)O)c(O)c1.O=C(O)c1cccc(Br)c1
InChIInChI=1S/C8H10AsNO5.C7H5BrO2/c1-5(11)10-6-2-3-7(8(12)4-6)9(13,14)15;8-6-3-1-2-5(4-6)7(9)10/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);1-4H,(H,9,10)
InChIKeyKKAKZEVNYHUOJM-UHFFFAOYSA-N
XLogP1.06
TPSA144.16 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.11
LogP ≤ 51.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-acetamido-2-hydroxyphenyl)arsonic acid;3-ethylbenzoic acid
CID 174637545
(4-acetamido-2-hydroxyphenyl)arsonic acid;3-(diaminomethylideneamino)benzoic acid
CID 174647992
sodium;(5-acetamido-2-hydroxyphenyl)arsonic acid;benzoic acid;hydride
CID 174378111
3-bromobenzoic acid;ethane
CID 143530590
N-[4-(3-bromobenzoyl)phenyl]acetamide
CID 43337929
(4-acetamido-2-hydroxyphenyl)arsonic acid;1-methyl-3-nitrobenzene
CID 157071067
3-[(5-bromo-2-hydroxybenzoyl)amino]benzoic acid
CID 5254471
(2-acetamido-3-hydroxyphenyl)arsonic acid;3-(2-phenylethenyl)benzoic acid
CID 175248281
(4-acetamido-2-hydroxyphenyl)arsonic acid;ethyl 3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoate
CID 174554176
(4-acetamido-2-hydroxyphenyl)arsonic acid;2-methoxybenzenesulfonyl chloride
CID 174774799
CID 6368102
CID 6368102
N-(4-benzoyl-3-hydroxyphenyl)acetamide
CID 611295

Frequently Asked Questions

What is the IUPAC name of (4-acetamido-2-hydroxyphenyl)arsonic acid;3-bromobenzoic acid?
The IUPAC name of (4-acetamido-2-hydroxyphenyl)arsonic acid;3-bromobenzoic acid (CID 175313763) is (4-acetamido-2-hydroxyphenyl)arsonic acid;3-bromobenzoic acid.
What is the SMILES notation for (4-acetamido-2-hydroxyphenyl)arsonic acid;3-bromobenzoic acid?
The canonical SMILES for (4-acetamido-2-hydroxyphenyl)arsonic acid;3-bromobenzoic acid is CC(=O)Nc1ccc([As](=O)(O)O)c(O)c1.O=C(O)c1cccc(Br)c1.
What is the InChIKey of (4-acetamido-2-hydroxyphenyl)arsonic acid;3-bromobenzoic acid?
The InChIKey is KKAKZEVNYHUOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10AsNO5.C7H5BrO2/c1-5(11)10-6-2-3-7(8(12)4-6)9(13,14)15;8-6-3-1-2-5(4-6)7(9)10/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);1-4H,(H,9,10).
What are the key properties of (4-acetamido-2-hydroxyphenyl)arsonic acid;3-bromobenzoic acid?
(4-acetamido-2-hydroxyphenyl)arsonic acid;3-bromobenzoic acid has a molecular weight of 476.11 g/mol, XLogP of 1.06, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamido-2-hydroxyphenyl)arsonic acid;3-bromobenzoic acid is sourced from PubChem (CID 175313763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).