2,3-dimethyl-2-[2-(2-nitrophenyl)ethyl]butanoic acid

C14H19NO4 — CID 83147925

IUPAC2,3-dimethyl-2-[2-(2-nitrophenyl)ethyl]butanoic acid
SMILESCC(C)C(C)(CCc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H19NO4/c1-10(2)14(3,13(16)17)9-8-11-6-4-5-7-12(11)15(18)19/h4-7,10H,8-9H2,1-3H3,(H,16,17)
InChIKeyGLYMJRAOACBSTM-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.27
Rot. Bonds6

About 2,3-dimethyl-2-[2-(2-nitrophenyl)ethyl]butanoic acid

2,3-dimethyl-2-[2-(2-nitrophenyl)ethyl]butanoic acid (PubChem CID 83147925) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2,3-dimethyl-2-[2-(2-nitrophenyl)ethyl]butanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-2-[2-(2-nitrophenyl)ethyl]butanoic acid
PubChem CID83147925
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2,3-dimethyl-2-[2-(2-nitrophenyl)ethyl]butanoic acid
SMILESCC(C)C(C)(CCc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H19NO4/c1-10(2)14(3,13(16)17)9-8-11-6-4-5-7-12(11)15(18)19/h4-7,10H,8-9H2,1-3H3,(H,16,17)
InChIKeyGLYMJRAOACBSTM-UHFFFAOYSA-N
XLogP3.27
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2,3-dimethyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid
CID 83149549
2-amino-3-methyl-2-[(2-nitrophenyl)methyl]butanoic acid
CID 20532734
3-methyl-2-[2-(2-nitrophenyl)ethylsulfinyl]butanoic acid
CID 105355842
(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257
2-(diethylamino)-2-methyl-3-(2-nitrophenyl)propanoic acid
CID 84752461
2-methyl-2-[(2-nitrophenyl)methylsulfonylamino]propanoic acid
CID 62022787
(2S)-4-(2-nitrophenyl)butan-2-amine
CID 93264337
2-acetamido-2-[(2-nitrophenyl)methyl]propanedioic acid
CID 70088085
(2S)-2-amino-N-[2-(2-nitrophenyl)ethyl]propanamide;hydrochloride
CID 119334599
N-(2-hydroxy-2-methylpropyl)-2-(2-nitrophenyl)acetamide
CID 65110200
2-(2-nitrophenyl)-N-(4-phenylbutan-2-yl)acetamide
CID 51157947
2-methyl-2-[methyl-[(2-nitrophenyl)methylsulfonyl]amino]propanoic acid
CID 62818179

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-2-[2-(2-nitrophenyl)ethyl]butanoic acid?
The IUPAC name of 2,3-dimethyl-2-[2-(2-nitrophenyl)ethyl]butanoic acid (CID 83147925) is 2,3-dimethyl-2-[2-(2-nitrophenyl)ethyl]butanoic acid.
What is the SMILES notation for 2,3-dimethyl-2-[2-(2-nitrophenyl)ethyl]butanoic acid?
The canonical SMILES for 2,3-dimethyl-2-[2-(2-nitrophenyl)ethyl]butanoic acid is CC(C)C(C)(CCc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2,3-dimethyl-2-[2-(2-nitrophenyl)ethyl]butanoic acid?
The InChIKey is GLYMJRAOACBSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-10(2)14(3,13(16)17)9-8-11-6-4-5-7-12(11)15(18)19/h4-7,10H,8-9H2,1-3H3,(H,16,17).
What are the key properties of 2,3-dimethyl-2-[2-(2-nitrophenyl)ethyl]butanoic acid?
2,3-dimethyl-2-[2-(2-nitrophenyl)ethyl]butanoic acid has a molecular weight of 265.31 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-2-[2-(2-nitrophenyl)ethyl]butanoic acid is sourced from PubChem (CID 83147925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).