3-(4-amino-3-nitrophenyl)butan-2-one;2-(4-amino-3-nitrophenyl)propanoic acid;ethanol;sulfuric acid

C21H30N4O12S — CID 157478056

IUPAC3-(4-amino-3-nitrophenyl)butan-2-one;2-(4-amino-3-nitrophenyl)propanoic acid;ethanol;sulfuric acid
SMILESCC(=O)C(C)c1ccc(N)c([N+](=O)[O-])c1.CC(C(=O)O)c1ccc(N)c([N+](=O)[O-])c1.CCO.O=S(=O)(O)O
InChIInChI=1S/C10H12N2O3.C9H10N2O4.C2H6O.H2O4S/c1-6(7(2)13)8-3-4-9(11)10(5-8)12(14)15;1-5(9(12)13)6-2-3-7(10)8(4-6)11(14)15;1-2-3;1-5(2,3)4/h3-6H,11H2,1-2H3;2-5H,10H2,1H3,(H,12,13);3H,2H2,1H3;(H2,1,2,3,4)
InChIKeyIYNKOSJFOQMWLD-UHFFFAOYSA-N
MW562.55 g/mol
LogP2.58
Rot. Bonds6

About 3-(4-amino-3-nitrophenyl)butan-2-one;2-(4-amino-3-nitrophenyl)propanoic acid;ethanol;sulfuric acid

3-(4-amino-3-nitrophenyl)butan-2-one;2-(4-amino-3-nitrophenyl)propanoic acid;ethanol;sulfuric acid (PubChem CID 157478056) has the molecular formula C21H30N4O12S and a molecular weight of 562.55 g/mol. Its IUPAC name is 3-(4-amino-3-nitrophenyl)butan-2-one;2-(4-amino-3-nitrophenyl)propanoic acid;ethanol;sulfuric acid.

Molecular Properties

Compound Name3-(4-amino-3-nitrophenyl)butan-2-one;2-(4-amino-3-nitrophenyl)propanoic acid;ethanol;sulfuric acid
PubChem CID157478056
Molecular FormulaC21H30N4O12S
Molecular Weight562.55 g/mol
Exact Mass562.16
IUPAC Name3-(4-amino-3-nitrophenyl)butan-2-one;2-(4-amino-3-nitrophenyl)propanoic acid;ethanol;sulfuric acid
SMILESCC(=O)C(C)c1ccc(N)c([N+](=O)[O-])c1.CC(C(=O)O)c1ccc(N)c([N+](=O)[O-])c1.CCO.O=S(=O)(O)O
InChIInChI=1S/C10H12N2O3.C9H10N2O4.C2H6O.H2O4S/c1-6(7(2)13)8-3-4-9(11)10(5-8)12(14)15;1-5(9(12)13)6-2-3-7(10)8(4-6)11(14)15;1-2-3;1-5(2,3)4/h3-6H,11H2,1-2H3;2-5H,10H2,1H3,(H,12,13);3H,2H2,1H3;(H2,1,2,3,4)
InChIKeyIYNKOSJFOQMWLD-UHFFFAOYSA-N
XLogP2.58
TPSA287.52 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500562.55
LogP ≤ 52.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(4-amino-3-nitrophenyl)propanoic acid
CID 95732360
2,4-dinitroaniline;sulfuric acid
CID 174852217
(2R)-2-(3-fluoro-4-nitrophenyl)propanoic acid
CID 131301299
3-(3-fluoro-4-nitrophenyl)butan-2-one
CID 70847643
ethyl 3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropanoate
CID 171866491
4-amino-N-(3-ethylpentan-2-yl)-3-nitrobenzenesulfonamide
CID 63837488
4-amino-N-(1-hydroxypropan-2-yl)-N-methyl-3-nitrobenzamide
CID 109388408
2-(4-amino-3-sulfanylphenyl)propanoic acid
CID 12894510
(4-amino-3-nitrophenyl)methanesulfonic acid
CID 24827729
tert-butyl N-[(1S)-1-(4-amino-3-nitrophenyl)ethyl]carbamate
CID 125470473
4-(5-bromo-4-methylpentan-2-yl)oxy-2-nitroaniline
CID 142122426
ethyl 2-(3-cyano-4-nitrophenyl)propanoate
CID 121011293

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-nitrophenyl)butan-2-one;2-(4-amino-3-nitrophenyl)propanoic acid;ethanol;sulfuric acid?
The IUPAC name of 3-(4-amino-3-nitrophenyl)butan-2-one;2-(4-amino-3-nitrophenyl)propanoic acid;ethanol;sulfuric acid (CID 157478056) is 3-(4-amino-3-nitrophenyl)butan-2-one;2-(4-amino-3-nitrophenyl)propanoic acid;ethanol;sulfuric acid.
What is the SMILES notation for 3-(4-amino-3-nitrophenyl)butan-2-one;2-(4-amino-3-nitrophenyl)propanoic acid;ethanol;sulfuric acid?
The canonical SMILES for 3-(4-amino-3-nitrophenyl)butan-2-one;2-(4-amino-3-nitrophenyl)propanoic acid;ethanol;sulfuric acid is CC(=O)C(C)c1ccc(N)c([N+](=O)[O-])c1.CC(C(=O)O)c1ccc(N)c([N+](=O)[O-])c1.CCO.O=S(=O)(O)O.
What is the InChIKey of 3-(4-amino-3-nitrophenyl)butan-2-one;2-(4-amino-3-nitrophenyl)propanoic acid;ethanol;sulfuric acid?
The InChIKey is IYNKOSJFOQMWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3.C9H10N2O4.C2H6O.H2O4S/c1-6(7(2)13)8-3-4-9(11)10(5-8)12(14)15;1-5(9(12)13)6-2-3-7(10)8(4-6)11(14)15;1-2-3;1-5(2,3)4/h3-6H,11H2,1-2H3;2-5H,10H2,1H3,(H,12,13);3H,2H2,1H3;(H2,1,2,3,4).
What are the key properties of 3-(4-amino-3-nitrophenyl)butan-2-one;2-(4-amino-3-nitrophenyl)propanoic acid;ethanol;sulfuric acid?
3-(4-amino-3-nitrophenyl)butan-2-one;2-(4-amino-3-nitrophenyl)propanoic acid;ethanol;sulfuric acid has a molecular weight of 562.55 g/mol, XLogP of 2.58, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-nitrophenyl)butan-2-one;2-(4-amino-3-nitrophenyl)propanoic acid;ethanol;sulfuric acid is sourced from PubChem (CID 157478056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).