(3-acetamido-2-hydroxyphenyl)arsonic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate

C19H24AsNO7 — CID 174652510

IUPAC(3-acetamido-2-hydroxyphenyl)arsonic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate
SMILESCC(=O)Nc1cccc([As](=O)(O)O)c1O.CCOC(=O)CC.c1cc2cc-2c1
InChIInChI=1S/C8H10AsNO5.C6H4.C5H10O2/c1-5(11)10-7-4-2-3-6(8(7)12)9(13,14)15;1-2-5-4-6(5)3-1;1-3-5(6)7-4-2/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);1-4H;3-4H2,1-2H3
InChIKeyAAASXKWRMKSAES-UHFFFAOYSA-N
MW453.32 g/mol
LogP1.54
Rot. Bonds4

About (3-acetamido-2-hydroxyphenyl)arsonic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate

(3-acetamido-2-hydroxyphenyl)arsonic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate (PubChem CID 174652510) has the molecular formula C19H24AsNO7 and a molecular weight of 453.32 g/mol. Its IUPAC name is (3-acetamido-2-hydroxyphenyl)arsonic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate.

Molecular Properties

Compound Name(3-acetamido-2-hydroxyphenyl)arsonic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate
PubChem CID174652510
Molecular FormulaC19H24AsNO7
Molecular Weight453.32 g/mol
Exact Mass453.08
IUPAC Name(3-acetamido-2-hydroxyphenyl)arsonic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate
SMILESCC(=O)Nc1cccc([As](=O)(O)O)c1O.CCOC(=O)CC.c1cc2cc-2c1
InChIInChI=1S/C8H10AsNO5.C6H4.C5H10O2/c1-5(11)10-7-4-2-3-6(8(7)12)9(13,14)15;1-2-5-4-6(5)3-1;1-3-5(6)7-4-2/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);1-4H;3-4H2,1-2H3
InChIKeyAAASXKWRMKSAES-UHFFFAOYSA-N
XLogP1.54
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.32
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-acetamido-2-hydroxyphenyl)arsonic acid
CID 154325288
(3-acetamido-2-hydroxyphenyl)arsonic acid;ethyl benzoate
CID 159568651
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate
CID 68972161
acetyl propanoate;bicyclo[3.1.0]hexa-1(6),2,4-triene
CID 174579142
(3-acetamido-2-hydroxyphenyl)arsonic acid;1-cyclobutyloctan-1-amine;formic acid
CID 174750488
ethyl 2-[2,4-diacetamido-5-(2-ethoxy-2-oxoethyl)phenyl]acetate
CID 2749627
(2-acetamido-3-hydroxyphenyl)arsonic acid;2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 160991809
3-acetamido-2-hydroxybenzamide
CID 66833068
azane;bicyclo[3.1.1]hepta-1(6),2,4-triene;ethyl propanoate
CID 175267221
(3-acetamido-4-hydroxyphenyl)arsonic acid;2-ethoxycarbonylbutanoic acid
CID 174257876
(4-acetamido-2-hydroxy-3-pyridin-3-ylphenyl)arsonic acid
CID 150859576
ethyl 2-[2-acetamido-5-amino-4-(2-ethoxy-2-oxoethyl)phenyl]acetate
CID 2750267

Frequently Asked Questions

What is the IUPAC name of (3-acetamido-2-hydroxyphenyl)arsonic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate?
The IUPAC name of (3-acetamido-2-hydroxyphenyl)arsonic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate (CID 174652510) is (3-acetamido-2-hydroxyphenyl)arsonic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate.
What is the SMILES notation for (3-acetamido-2-hydroxyphenyl)arsonic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate?
The canonical SMILES for (3-acetamido-2-hydroxyphenyl)arsonic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate is CC(=O)Nc1cccc([As](=O)(O)O)c1O.CCOC(=O)CC.c1cc2cc-2c1.
What is the InChIKey of (3-acetamido-2-hydroxyphenyl)arsonic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate?
The InChIKey is AAASXKWRMKSAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10AsNO5.C6H4.C5H10O2/c1-5(11)10-7-4-2-3-6(8(7)12)9(13,14)15;1-2-5-4-6(5)3-1;1-3-5(6)7-4-2/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);1-4H;3-4H2,1-2H3.
What are the key properties of (3-acetamido-2-hydroxyphenyl)arsonic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate?
(3-acetamido-2-hydroxyphenyl)arsonic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate has a molecular weight of 453.32 g/mol, XLogP of 1.54, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamido-2-hydroxyphenyl)arsonic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate is sourced from PubChem (CID 174652510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).