(3-acetamido-2-hydroxyphenyl)arsonic acid;N,N-dimethyl-4-nitroaniline

C16H20AsN3O7 — CID 174249909

IUPAC(3-acetamido-2-hydroxyphenyl)arsonic acid;N,N-dimethyl-4-nitroaniline
SMILESCC(=O)Nc1cccc([As](=O)(O)O)c1O.CN(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H10AsNO5.C8H10N2O2/c1-5(11)10-7-4-2-3-6(8(7)12)9(13,14)15;1-9(2)7-3-5-8(6-4-7)10(11)12/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);3-6H,1-2H3
InChIKeyJWQIWXFVTHESRA-UHFFFAOYSA-N
MW441.27 g/mol
LogP0.57
Rot. Bonds4

About (3-acetamido-2-hydroxyphenyl)arsonic acid;N,N-dimethyl-4-nitroaniline

(3-acetamido-2-hydroxyphenyl)arsonic acid;N,N-dimethyl-4-nitroaniline (PubChem CID 174249909) has the molecular formula C16H20AsN3O7 and a molecular weight of 441.27 g/mol. Its IUPAC name is (3-acetamido-2-hydroxyphenyl)arsonic acid;N,N-dimethyl-4-nitroaniline.

Molecular Properties

Compound Name(3-acetamido-2-hydroxyphenyl)arsonic acid;N,N-dimethyl-4-nitroaniline
PubChem CID174249909
Molecular FormulaC16H20AsN3O7
Molecular Weight441.27 g/mol
Exact Mass441.05
IUPAC Name(3-acetamido-2-hydroxyphenyl)arsonic acid;N,N-dimethyl-4-nitroaniline
SMILESCC(=O)Nc1cccc([As](=O)(O)O)c1O.CN(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H10AsNO5.C8H10N2O2/c1-5(11)10-7-4-2-3-6(8(7)12)9(13,14)15;1-9(2)7-3-5-8(6-4-7)10(11)12/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);3-6H,1-2H3
InChIKeyJWQIWXFVTHESRA-UHFFFAOYSA-N
XLogP0.57
TPSA153.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.27
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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'}

Analyze (3-acetamido-2-hydroxyphenyl)arsonic acid;N,N-dimethyl-4-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-acetamidophenyl)-hydroperoxyarsinic acid;(4-nitrophenyl)-phenylmethanone
CID 174916439
N-(2-acetamidophenyl)-4-nitrobenzamide
CID 3737317
(2-acetamidophenyl)-hydroperoxyarsinic acid;2-bromo-5-nitropyridine
CID 174425311
N-(8-hydroxy-6-nitronaphthalen-1-yl)acetamide
CID 163233140
(4-acetamido-2-hydroxyphenyl)arsonic acid;1-methyl-3-nitrobenzene
CID 157071067
N-(5-hydroxy-7-nitronaphthalen-1-yl)acetamide
CID 163233093
N-[4-(dimethylamino)phenyl]-3-nitrobenzamide
CID 870378
(2R)-N-[4-(dimethylamino)phenyl]-2-(4-nitrophenyl)propanamide
CID 2111469
(2-acetamidophenyl)-hydroperoxyarsinic acid;3-methyl-5-nitrobenzoic acid
CID 174556864
N-(2-bromo-3-nitrophenyl)acetamide
CID 68518148
2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide
CID 874261
N-methyl-4-nitro-N-phenylaniline
CID 11287619

Frequently Asked Questions

What is the IUPAC name of (3-acetamido-2-hydroxyphenyl)arsonic acid;N,N-dimethyl-4-nitroaniline?
The IUPAC name of (3-acetamido-2-hydroxyphenyl)arsonic acid;N,N-dimethyl-4-nitroaniline (CID 174249909) is (3-acetamido-2-hydroxyphenyl)arsonic acid;N,N-dimethyl-4-nitroaniline.
What is the SMILES notation for (3-acetamido-2-hydroxyphenyl)arsonic acid;N,N-dimethyl-4-nitroaniline?
The canonical SMILES for (3-acetamido-2-hydroxyphenyl)arsonic acid;N,N-dimethyl-4-nitroaniline is CC(=O)Nc1cccc([As](=O)(O)O)c1O.CN(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3-acetamido-2-hydroxyphenyl)arsonic acid;N,N-dimethyl-4-nitroaniline?
The InChIKey is JWQIWXFVTHESRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10AsNO5.C8H10N2O2/c1-5(11)10-7-4-2-3-6(8(7)12)9(13,14)15;1-9(2)7-3-5-8(6-4-7)10(11)12/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);3-6H,1-2H3.
What are the key properties of (3-acetamido-2-hydroxyphenyl)arsonic acid;N,N-dimethyl-4-nitroaniline?
(3-acetamido-2-hydroxyphenyl)arsonic acid;N,N-dimethyl-4-nitroaniline has a molecular weight of 441.27 g/mol, XLogP of 0.57, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamido-2-hydroxyphenyl)arsonic acid;N,N-dimethyl-4-nitroaniline is sourced from PubChem (CID 174249909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).