2,3-dimethyl-4-(4-nitrophenyl)butanoic acid

C12H15NO4 — CID 70037704

IUPAC2,3-dimethyl-4-(4-nitrophenyl)butanoic acid
SMILESCC(Cc1ccc([N+](=O)[O-])cc1)C(C)C(=O)O
InChIInChI=1S/C12H15NO4/c1-8(9(2)12(14)15)7-10-3-5-11(6-4-10)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)
InChIKeyKWGVTIWQWFEDIO-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.49
Rot. Bonds5

About 2,3-dimethyl-4-(4-nitrophenyl)butanoic acid

2,3-dimethyl-4-(4-nitrophenyl)butanoic acid (PubChem CID 70037704) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2,3-dimethyl-4-(4-nitrophenyl)butanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-(4-nitrophenyl)butanoic acid
PubChem CID70037704
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name2,3-dimethyl-4-(4-nitrophenyl)butanoic acid
SMILESCC(Cc1ccc([N+](=O)[O-])cc1)C(C)C(=O)O
InChIInChI=1S/C12H15NO4/c1-8(9(2)12(14)15)7-10-3-5-11(6-4-10)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)
InChIKeyKWGVTIWQWFEDIO-UHFFFAOYSA-N
XLogP2.49
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.49
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

(3S)-3-methyl-4-(4-nitrophenyl)butanoic acid
CID 70958911
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582
2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid
CID 87126063
(2R)-2-hydroxy-4-methyl-1-(4-nitrophenyl)pentan-3-one
CID 130433876
(2S,3S)-2-amino-3-[(4-nitrophenyl)methyl]butanedioic acid
CID 11659028
(2S,3R)-3-amino-2-hydroxy-4-(4-nitrophenyl)butanoic acid
CID 45157639
2-[(4-nitrophenyl)methylsulfinyl]propanoic acid
CID 60983503
(2R)-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)propanoic acid
CID 69018193
2-[(4-nitrophenyl)methyl]-4-propylpentanedioic acid
CID 70254208
1-(2-bromo-3-methylpentyl)-4-nitrobenzene
CID 63017985
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
3-hydroxy-1-(4-nitrophenyl)butan-2-one
CID 90923881

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-(4-nitrophenyl)butanoic acid?
The IUPAC name of 2,3-dimethyl-4-(4-nitrophenyl)butanoic acid (CID 70037704) is 2,3-dimethyl-4-(4-nitrophenyl)butanoic acid.
What is the SMILES notation for 2,3-dimethyl-4-(4-nitrophenyl)butanoic acid?
The canonical SMILES for 2,3-dimethyl-4-(4-nitrophenyl)butanoic acid is CC(Cc1ccc([N+](=O)[O-])cc1)C(C)C(=O)O.
What is the InChIKey of 2,3-dimethyl-4-(4-nitrophenyl)butanoic acid?
The InChIKey is KWGVTIWQWFEDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8(9(2)12(14)15)7-10-3-5-11(6-4-10)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15).
What are the key properties of 2,3-dimethyl-4-(4-nitrophenyl)butanoic acid?
2,3-dimethyl-4-(4-nitrophenyl)butanoic acid has a molecular weight of 237.25 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-(4-nitrophenyl)butanoic acid is sourced from PubChem (CID 70037704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).