2-(2-amino-3-nitrophenyl)-4,4-dimethylpentanoic acid

C13H18N2O4 — CID 106987389

IUPAC2-(2-amino-3-nitrophenyl)-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(C(=O)O)c1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C13H18N2O4/c1-13(2,3)7-9(12(16)17)8-5-4-6-10(11(8)14)15(18)19/h4-6,9H,7,14H2,1-3H3,(H,16,17)
InChIKeyOHGMJTHPQXRUIN-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.78
Rot. Bonds4

About 2-(2-amino-3-nitrophenyl)-4,4-dimethylpentanoic acid

2-(2-amino-3-nitrophenyl)-4,4-dimethylpentanoic acid (PubChem CID 106987389) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-(2-amino-3-nitrophenyl)-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-(2-amino-3-nitrophenyl)-4,4-dimethylpentanoic acid
PubChem CID106987389
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-(2-amino-3-nitrophenyl)-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(C(=O)O)c1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C13H18N2O4/c1-13(2,3)7-9(12(16)17)8-5-4-6-10(11(8)14)15(18)19/h4-6,9H,7,14H2,1-3H3,(H,16,17)
InChIKeyOHGMJTHPQXRUIN-UHFFFAOYSA-N
XLogP2.78
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-(2-amino-3-nitrophenyl)octanoic acid
CID 106987303
2-(4-iodo-2-nitrophenyl)-4,4-dimethylpentanoic acid
CID 70467899
2-[(1S)-1-aminopropyl]-6-nitroaniline
CID 55268839
ethyl 2-(2-amino-3-nitrophenyl)propanoate
CID 106987675
(2S)-2-(2-nitrophenyl)butanoic acid
CID 93333341
3-amino-2-(2-nitrophenyl)butanoic acid
CID 67114561
(3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propan-1-ol
CID 171245634
2-(2-amino-3,5-dimethylphenyl)-4,4-dimethylpentanoic acid
CID 106987402
(1R)-2,2-dimethyl-1-(2-nitrophenyl)propan-1-amine
CID 131529509
2-amino-N-(1-amino-2,4-dimethylpentan-2-yl)-3-nitrobenzamide
CID 119598454
2-aminopropanoic acid;3-nitrobenzene-1,2-diol
CID 174413522
2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzamide
CID 110000875

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-nitrophenyl)-4,4-dimethylpentanoic acid?
The IUPAC name of 2-(2-amino-3-nitrophenyl)-4,4-dimethylpentanoic acid (CID 106987389) is 2-(2-amino-3-nitrophenyl)-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-(2-amino-3-nitrophenyl)-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-(2-amino-3-nitrophenyl)-4,4-dimethylpentanoic acid is CC(C)(C)CC(C(=O)O)c1cccc([N+](=O)[O-])c1N.
What is the InChIKey of 2-(2-amino-3-nitrophenyl)-4,4-dimethylpentanoic acid?
The InChIKey is OHGMJTHPQXRUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-13(2,3)7-9(12(16)17)8-5-4-6-10(11(8)14)15(18)19/h4-6,9H,7,14H2,1-3H3,(H,16,17).
What are the key properties of 2-(2-amino-3-nitrophenyl)-4,4-dimethylpentanoic acid?
2-(2-amino-3-nitrophenyl)-4,4-dimethylpentanoic acid has a molecular weight of 266.30 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-nitrophenyl)-4,4-dimethylpentanoic acid is sourced from PubChem (CID 106987389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).