[2-acetamido-5-acetyl-3-hydroxy-4-methyl-6-(3-nitrophenyl)phenyl]arsonic acid

C17H17AsN2O8 — CID 150521733

IUPAC[2-acetamido-5-acetyl-3-hydroxy-4-methyl-6-(3-nitrophenyl)phenyl]arsonic acid
SMILESCC(=O)Nc1c(O)c(C)c(C(C)=O)c(-c2cccc([N+](=O)[O-])c2)c1[As](=O)(O)O
InChIInChI=1S/C17H17AsN2O8/c1-8-13(9(2)21)14(11-5-4-6-12(7-11)20(27)28)15(18(24,25)26)16(17(8)23)19-10(3)22/h4-7,23H,1-3H3,(H,19,22)(H2,24,25,26)
InChIKeyIBZLEEGOAIIQNA-UHFFFAOYSA-N
MW452.25 g/mol
LogP1.00
Rot. Bonds5

About [2-acetamido-5-acetyl-3-hydroxy-4-methyl-6-(3-nitrophenyl)phenyl]arsonic acid

[2-acetamido-5-acetyl-3-hydroxy-4-methyl-6-(3-nitrophenyl)phenyl]arsonic acid (PubChem CID 150521733) has the molecular formula C17H17AsN2O8 and a molecular weight of 452.25 g/mol. Its IUPAC name is [2-acetamido-5-acetyl-3-hydroxy-4-methyl-6-(3-nitrophenyl)phenyl]arsonic acid.

Molecular Properties

Compound Name[2-acetamido-5-acetyl-3-hydroxy-4-methyl-6-(3-nitrophenyl)phenyl]arsonic acid
PubChem CID150521733
Molecular FormulaC17H17AsN2O8
Molecular Weight452.25 g/mol
Exact Mass452.02
IUPAC Name[2-acetamido-5-acetyl-3-hydroxy-4-methyl-6-(3-nitrophenyl)phenyl]arsonic acid
SMILESCC(=O)Nc1c(O)c(C)c(C(C)=O)c(-c2cccc([N+](=O)[O-])c2)c1[As](=O)(O)O
InChIInChI=1S/C17H17AsN2O8/c1-8-13(9(2)21)14(11-5-4-6-12(7-11)20(27)28)15(18(24,25)26)16(17(8)23)19-10(3)22/h4-7,23H,1-3H3,(H,19,22)(H2,24,25,26)
InChIKeyIBZLEEGOAIIQNA-UHFFFAOYSA-N
XLogP1.00
TPSA167.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.25
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

(4-acetamidophenyl)-hydroperoxyarsinic acid;1-nitro-3-phenylbenzene
CID 174301348
4-chloro-2,5-dimethyl-3-(3-nitrophenyl)phenol
CID 91006237
(4-acetamido-2-hydroxyphenyl)arsonic acid;1-methyl-3-nitrobenzene
CID 157071067
2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid;methanol
CID 158238008
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]acetamide
CID 71934897
2,4,6-trimethyl-3-(3-nitrophenyl)pyridine
CID 141175511
methyl N-[3-(3-nitrophenyl)phenyl]carbamate
CID 110459530
2,4-dimethyl-5-(3-nitrophenyl)thiophen-3-amine
CID 53443585
1-[3-(3-nitrophenyl)phenyl]-3-phenylurea
CID 110446797
2-[[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-3-pyridinyl]oxycarbonyloxy]ethyl acetate
CID 70471352
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152

Frequently Asked Questions

What is the IUPAC name of [2-acetamido-5-acetyl-3-hydroxy-4-methyl-6-(3-nitrophenyl)phenyl]arsonic acid?
The IUPAC name of [2-acetamido-5-acetyl-3-hydroxy-4-methyl-6-(3-nitrophenyl)phenyl]arsonic acid (CID 150521733) is [2-acetamido-5-acetyl-3-hydroxy-4-methyl-6-(3-nitrophenyl)phenyl]arsonic acid.
What is the SMILES notation for [2-acetamido-5-acetyl-3-hydroxy-4-methyl-6-(3-nitrophenyl)phenyl]arsonic acid?
The canonical SMILES for [2-acetamido-5-acetyl-3-hydroxy-4-methyl-6-(3-nitrophenyl)phenyl]arsonic acid is CC(=O)Nc1c(O)c(C)c(C(C)=O)c(-c2cccc([N+](=O)[O-])c2)c1[As](=O)(O)O.
What is the InChIKey of [2-acetamido-5-acetyl-3-hydroxy-4-methyl-6-(3-nitrophenyl)phenyl]arsonic acid?
The InChIKey is IBZLEEGOAIIQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17AsN2O8/c1-8-13(9(2)21)14(11-5-4-6-12(7-11)20(27)28)15(18(24,25)26)16(17(8)23)19-10(3)22/h4-7,23H,1-3H3,(H,19,22)(H2,24,25,26).
What are the key properties of [2-acetamido-5-acetyl-3-hydroxy-4-methyl-6-(3-nitrophenyl)phenyl]arsonic acid?
[2-acetamido-5-acetyl-3-hydroxy-4-methyl-6-(3-nitrophenyl)phenyl]arsonic acid has a molecular weight of 452.25 g/mol, XLogP of 1.00, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetamido-5-acetyl-3-hydroxy-4-methyl-6-(3-nitrophenyl)phenyl]arsonic acid is sourced from PubChem (CID 150521733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).