(4-acetamido-2-hydroxyphenyl)arsonic acid;1-methyl-3-nitrobenzene

C15H17AsN2O7 — CID 157071067

IUPAC(4-acetamido-2-hydroxyphenyl)arsonic acid;1-methyl-3-nitrobenzene
SMILESCC(=O)Nc1ccc([As](=O)(O)O)c(O)c1.Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H10AsNO5.C7H7NO2/c1-5(11)10-6-2-3-7(8(12)4-6)9(13,14)15;1-6-3-2-4-7(5-6)8(9)10/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);2-5H,1H3
InChIKeyACKYZYXTGORBAT-UHFFFAOYSA-N
MW412.23 g/mol
LogP0.81
Rot. Bonds3

About (4-acetamido-2-hydroxyphenyl)arsonic acid;1-methyl-3-nitrobenzene

(4-acetamido-2-hydroxyphenyl)arsonic acid;1-methyl-3-nitrobenzene (PubChem CID 157071067) has the molecular formula C15H17AsN2O7 and a molecular weight of 412.23 g/mol. Its IUPAC name is (4-acetamido-2-hydroxyphenyl)arsonic acid;1-methyl-3-nitrobenzene.

Molecular Properties

Compound Name(4-acetamido-2-hydroxyphenyl)arsonic acid;1-methyl-3-nitrobenzene
PubChem CID157071067
Molecular FormulaC15H17AsN2O7
Molecular Weight412.23 g/mol
Exact Mass412.03
IUPAC Name(4-acetamido-2-hydroxyphenyl)arsonic acid;1-methyl-3-nitrobenzene
SMILESCC(=O)Nc1ccc([As](=O)(O)O)c(O)c1.Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H10AsNO5.C7H7NO2/c1-5(11)10-6-2-3-7(8(12)4-6)9(13,14)15;1-6-3-2-4-7(5-6)8(9)10/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);2-5H,1H3
InChIKeyACKYZYXTGORBAT-UHFFFAOYSA-N
XLogP0.81
TPSA150.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.23
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;N-(3-nitrophenyl)acetamide
CID 90876834
1-methyl-3-nitrobenzene
CID 7422
1-methyl-3-nitrobenzene chloride
CID 20509973
azane;1-methyl-3-nitrobenzene
CID 174504430
(4-acetamido-2-hydroxyphenyl)arsonic acid;3-bromobenzoic acid
CID 175313763
N-(3-methylphenyl)acetamide
CID 10843
(4-acetamidophenyl)-hydroperoxyarsinic acid;1-nitro-3-phenylbenzene
CID 174301348
N'-(3,5-dimethylphenyl)-N-(3-nitrophenyl)oxamide
CID 45001006
(5-acetamido-2-hydroxyphenyl)arsonic acid;pyrimidine
CID 174391050
(4-acetamido-2-hydroxyphenyl)arsonic acid;3-(diaminomethylideneamino)benzoic acid
CID 174647992
1-(3-hydroxyphenyl)-3-(3-nitrophenyl)urea
CID 28540569
[2-acetamido-5-acetyl-3-hydroxy-4-methyl-6-(3-nitrophenyl)phenyl]arsonic acid
CID 150521733

Frequently Asked Questions

What is the IUPAC name of (4-acetamido-2-hydroxyphenyl)arsonic acid;1-methyl-3-nitrobenzene?
The IUPAC name of (4-acetamido-2-hydroxyphenyl)arsonic acid;1-methyl-3-nitrobenzene (CID 157071067) is (4-acetamido-2-hydroxyphenyl)arsonic acid;1-methyl-3-nitrobenzene.
What is the SMILES notation for (4-acetamido-2-hydroxyphenyl)arsonic acid;1-methyl-3-nitrobenzene?
The canonical SMILES for (4-acetamido-2-hydroxyphenyl)arsonic acid;1-methyl-3-nitrobenzene is CC(=O)Nc1ccc([As](=O)(O)O)c(O)c1.Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4-acetamido-2-hydroxyphenyl)arsonic acid;1-methyl-3-nitrobenzene?
The InChIKey is ACKYZYXTGORBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10AsNO5.C7H7NO2/c1-5(11)10-6-2-3-7(8(12)4-6)9(13,14)15;1-6-3-2-4-7(5-6)8(9)10/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);2-5H,1H3.
What are the key properties of (4-acetamido-2-hydroxyphenyl)arsonic acid;1-methyl-3-nitrobenzene?
(4-acetamido-2-hydroxyphenyl)arsonic acid;1-methyl-3-nitrobenzene has a molecular weight of 412.23 g/mol, XLogP of 0.81, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamido-2-hydroxyphenyl)arsonic acid;1-methyl-3-nitrobenzene is sourced from PubChem (CID 157071067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).