2-amino-2-(2,4-dinitrophenyl)hexanoic acid

C12H15N3O6 — CID 19786233

IUPAC2-amino-2-(2,4-dinitrophenyl)hexanoic acid
SMILESCCCCC(N)(C(=O)O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O6/c1-2-3-6-12(13,11(16)17)9-5-4-8(14(18)19)7-10(9)15(20)21/h4-5,7H,2-3,6,13H2,1H3,(H,16,17)
InChIKeyQSOHFRLCPGIOGA-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.93
Rot. Bonds7

About 2-amino-2-(2,4-dinitrophenyl)hexanoic acid

2-amino-2-(2,4-dinitrophenyl)hexanoic acid (PubChem CID 19786233) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is 2-amino-2-(2,4-dinitrophenyl)hexanoic acid.

Molecular Properties

Compound Name2-amino-2-(2,4-dinitrophenyl)hexanoic acid
PubChem CID19786233
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Name2-amino-2-(2,4-dinitrophenyl)hexanoic acid
SMILESCCCCC(N)(C(=O)O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O6/c1-2-3-6-12(13,11(16)17)9-5-4-8(14(18)19)7-10(9)15(20)21/h4-5,7H,2-3,6,13H2,1H3,(H,16,17)
InChIKeyQSOHFRLCPGIOGA-UHFFFAOYSA-N
XLogP1.93
TPSA149.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-(2,4-dinitrophenyl)hexanoic acid;1-hydroxypyrrolidine-2,5-dione
CID 86747325
2,2-bis(2,4-dinitrophenyl)butanoic acid;ethyl acetate
CID 158895559
2,2-bis(2,4-dinitrophenyl)butanoate
CID 23187076
N,N-dibutyl-2,4-dinitroaniline
CID 15758071
2-acetamido-2-(2,4-dinitrophenyl)-3-sulfanylpropanoic acid
CID 20978541
2-[(2-bromo-4-nitrophenyl)methyl]-2-ethylhexanoic acid
CID 63402566
butanoic acid;2,4-dinitrophenol
CID 175085952
(2,4-dinitrophenyl) pentanoate
CID 71404931
2-[(2,4-dinitrobenzoyl)-hexadecylcarbamoyl]benzoic acid
CID 171978465
2-amino-3-hydroxy-2-(4-nitrophenyl)propanoic acid
CID 20980482
1-(2,4-dinitrophenyl)propan-1-one
CID 606980
2-amino-N-butyl-N-ethyl-5-nitrobenzamide
CID 62072954

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2,4-dinitrophenyl)hexanoic acid?
The IUPAC name of 2-amino-2-(2,4-dinitrophenyl)hexanoic acid (CID 19786233) is 2-amino-2-(2,4-dinitrophenyl)hexanoic acid.
What is the SMILES notation for 2-amino-2-(2,4-dinitrophenyl)hexanoic acid?
The canonical SMILES for 2-amino-2-(2,4-dinitrophenyl)hexanoic acid is CCCCC(N)(C(=O)O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-amino-2-(2,4-dinitrophenyl)hexanoic acid?
The InChIKey is QSOHFRLCPGIOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O6/c1-2-3-6-12(13,11(16)17)9-5-4-8(14(18)19)7-10(9)15(20)21/h4-5,7H,2-3,6,13H2,1H3,(H,16,17).
What are the key properties of 2-amino-2-(2,4-dinitrophenyl)hexanoic acid?
2-amino-2-(2,4-dinitrophenyl)hexanoic acid has a molecular weight of 297.27 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2,4-dinitrophenyl)hexanoic acid is sourced from PubChem (CID 19786233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).