(3-acetamidophenyl)-hydroperoxyarsinic acid;6-amino-1H-pyrimidine-2,4-dione

C12H15AsN4O7 — CID 174495207

IUPAC(3-acetamidophenyl)-hydroperoxyarsinic acid;6-amino-1H-pyrimidine-2,4-dione
SMILESCC(=O)Nc1cccc([As](=O)(O)OO)c1.Nc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C8H10AsNO5.C4H5N3O2/c1-6(11)10-8-4-2-3-7(5-8)9(12,13)15-14;5-2-1-3(8)7-4(9)6-2/h2-5,14H,1H3,(H,10,11)(H,12,13);1H,(H4,5,6,7,8,9)
InChIKeyZRYWXDSBMPNDNI-UHFFFAOYSA-N
MW402.20 g/mol
LogP-1.65
Rot. Bonds3

About (3-acetamidophenyl)-hydroperoxyarsinic acid;6-amino-1H-pyrimidine-2,4-dione

(3-acetamidophenyl)-hydroperoxyarsinic acid;6-amino-1H-pyrimidine-2,4-dione (PubChem CID 174495207) has the molecular formula C12H15AsN4O7 and a molecular weight of 402.20 g/mol. Its IUPAC name is (3-acetamidophenyl)-hydroperoxyarsinic acid;6-amino-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name(3-acetamidophenyl)-hydroperoxyarsinic acid;6-amino-1H-pyrimidine-2,4-dione
PubChem CID174495207
Molecular FormulaC12H15AsN4O7
Molecular Weight402.20 g/mol
Exact Mass402.02
IUPAC Name(3-acetamidophenyl)-hydroperoxyarsinic acid;6-amino-1H-pyrimidine-2,4-dione
SMILESCC(=O)Nc1cccc([As](=O)(O)OO)c1.Nc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C8H10AsNO5.C4H5N3O2/c1-6(11)10-8-4-2-3-7(5-8)9(12,13)15-14;5-2-1-3(8)7-4(9)6-2/h2-5,14H,1H3,(H,10,11)(H,12,13);1H,(H4,5,6,7,8,9)
InChIKeyZRYWXDSBMPNDNI-UHFFFAOYSA-N
XLogP-1.65
TPSA187.60 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.20
LogP ≤ 5-1.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3-acetamidophenyl)-hydroperoxyarsinic acid;2,4,6-trimethylaniline
CID 174696638
(3-acetamidophenyl)-hydroperoxyarsinic acid;N-ethylaniline
CID 174596759
(3-acetamidophenyl)-hydroperoxyarsinic acid;ethylbenzene
CID 174705794
(3-acetamidophenyl)-hydroperoxyarsinic acid;1-fluoro-3-methylbenzene
CID 174756554
(3-acetamidophenyl)-hydroperoxyarsinic acid;methyl 4-acetyloxybenzoate
CID 174384601
N-[3-[aminooxy(hydroperoxy)arsoryl]phenyl]acetamide
CID 174408278
(3-acetamidophenyl)-hydroperoxyarsinic acid;ethyl 4,4-dimethylpent-2-enoate
CID 174918413
[(3-acetamidophenyl)-hydroperoxyarsoryl] hypobromite
CID 175320469
(3-acetamidophenyl)-hydroperoxyarsinic acid;1-(4-nitrophenyl)pyrrolidine
CID 174249619
N-(4-acetamidophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 110698333
N-[3-(hydrazinecarbonylamino)phenyl]acetamide
CID 82283644
N-(3-aminophenyl)acetamide;hydrate;hydrochloride
CID 91872080

Frequently Asked Questions

What is the IUPAC name of (3-acetamidophenyl)-hydroperoxyarsinic acid;6-amino-1H-pyrimidine-2,4-dione?
The IUPAC name of (3-acetamidophenyl)-hydroperoxyarsinic acid;6-amino-1H-pyrimidine-2,4-dione (CID 174495207) is (3-acetamidophenyl)-hydroperoxyarsinic acid;6-amino-1H-pyrimidine-2,4-dione.
What is the SMILES notation for (3-acetamidophenyl)-hydroperoxyarsinic acid;6-amino-1H-pyrimidine-2,4-dione?
The canonical SMILES for (3-acetamidophenyl)-hydroperoxyarsinic acid;6-amino-1H-pyrimidine-2,4-dione is CC(=O)Nc1cccc([As](=O)(O)OO)c1.Nc1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of (3-acetamidophenyl)-hydroperoxyarsinic acid;6-amino-1H-pyrimidine-2,4-dione?
The InChIKey is ZRYWXDSBMPNDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10AsNO5.C4H5N3O2/c1-6(11)10-8-4-2-3-7(5-8)9(12,13)15-14;5-2-1-3(8)7-4(9)6-2/h2-5,14H,1H3,(H,10,11)(H,12,13);1H,(H4,5,6,7,8,9).
What are the key properties of (3-acetamidophenyl)-hydroperoxyarsinic acid;6-amino-1H-pyrimidine-2,4-dione?
(3-acetamidophenyl)-hydroperoxyarsinic acid;6-amino-1H-pyrimidine-2,4-dione has a molecular weight of 402.20 g/mol, XLogP of -1.65, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamidophenyl)-hydroperoxyarsinic acid;6-amino-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 174495207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).