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

C14H19NO4 — CID 83149549

IUPAC2,3-dimethyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid
SMILESCc1c(CC(C)(C(=O)O)C(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H19NO4/c1-9(2)14(4,13(16)17)8-11-6-5-7-12(10(11)3)15(18)19/h5-7,9H,8H2,1-4H3,(H,16,17)
InChIKeyKLCUQGJQXKTTBP-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.19
Rot. Bonds5

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

2,3-dimethyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid (PubChem CID 83149549) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2,3-dimethyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid
PubChem CID83149549
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2,3-dimethyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid
SMILESCc1c(CC(C)(C(=O)O)C(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H19NO4/c1-9(2)14(4,13(16)17)8-11-6-5-7-12(10(11)3)15(18)19/h5-7,9H,8H2,1-4H3,(H,16,17)
InChIKeyKLCUQGJQXKTTBP-UHFFFAOYSA-N
XLogP3.19
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.19
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-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid
CID 62740425
2,3-dimethyl-2-[2-(2-nitrophenyl)ethyl]butanoic acid
CID 83147925
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932
2-amino-3-methyl-2-[(2-nitrophenyl)methyl]butanoic acid
CID 20532734
4-methyl-2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid
CID 61128565
4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-one
CID 62915683
2-bromo-3-methyl-N-[(2-methyl-3-nitrophenyl)methyl]butanamide
CID 103114767
2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanenitrile
CID 65376611
3-[(2-methyl-3-nitrophenyl)methylsulfinyl]butanoic acid
CID 66116166
2-methyl-3-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]propanoic acid
CID 55007748
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097
2-[(2-bromo-3-fluorophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149290

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid?
The IUPAC name of 2,3-dimethyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid (CID 83149549) is 2,3-dimethyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid.
What is the SMILES notation for 2,3-dimethyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid?
The canonical SMILES for 2,3-dimethyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid is Cc1c(CC(C)(C(=O)O)C(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of 2,3-dimethyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid?
The InChIKey is KLCUQGJQXKTTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9(2)14(4,13(16)17)8-11-6-5-7-12(10(11)3)15(18)19/h5-7,9H,8H2,1-4H3,(H,16,17).
What are the key properties of 2,3-dimethyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid?
2,3-dimethyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid has a molecular weight of 265.31 g/mol, XLogP of 3.19, 5 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-methyl-3-nitrophenyl)methyl]butanoic acid is sourced from PubChem (CID 83149549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).