2-methyl-2-[4-(4-nitrophenyl)phenyl]propanoic acid

C16H15NO4 — CID 82039226

IUPAC2-methyl-2-[4-(4-nitrophenyl)phenyl]propanoic acid
SMILESCC(C)(C(=O)O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H15NO4/c1-16(2,15(18)19)13-7-3-11(4-8-13)12-5-9-14(10-6-12)17(20)21/h3-10H,1-2H3,(H,18,19)
InChIKeyLZCDIRFSHJTWEP-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.62
Rot. Bonds4

About 2-methyl-2-[4-(4-nitrophenyl)phenyl]propanoic acid

2-methyl-2-[4-(4-nitrophenyl)phenyl]propanoic acid (PubChem CID 82039226) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-methyl-2-[4-(4-nitrophenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-(4-nitrophenyl)phenyl]propanoic acid
PubChem CID82039226
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name2-methyl-2-[4-(4-nitrophenyl)phenyl]propanoic acid
SMILESCC(C)(C(=O)O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H15NO4/c1-16(2,15(18)19)13-7-3-11(4-8-13)12-5-9-14(10-6-12)17(20)21/h3-10H,1-2H3,(H,18,19)
InChIKeyLZCDIRFSHJTWEP-UHFFFAOYSA-N
XLogP3.62
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.62
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-[4-(4-chlorophenyl)phenyl]-2-methylpropanoic acid
CID 82039106
3-methyl-3-(4-nitrophenyl)pentanedioic acid
CID 13495587
2-[methyl-[2-methyl-2-(4-nitrophenyl)propanoyl]amino]acetic acid
CID 119346072
2-methyl-2-(2-methyl-5-nitrophenyl)propanoic acid
CID 131526104
1-tert-butyl-3-(4-nitrophenyl)benzene
CID 165476956
CID 157128184
CID 157128184
4-tert-butylbenzoic acid;nitrobenzene
CID 21286244
4-nitrobenzoic acid;trimethylsilane
CID 175438853
1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene
CID 121011525
1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 58813053
2-amino-2-(4-nitrophenyl)propan-1-ol
CID 55268506
[1,1-difluoro-2-methyl-1-(4-nitrophenyl)propan-2-yl] hydrogen carbonate
CID 177164602

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(4-nitrophenyl)phenyl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-(4-nitrophenyl)phenyl]propanoic acid (CID 82039226) is 2-methyl-2-[4-(4-nitrophenyl)phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-(4-nitrophenyl)phenyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-(4-nitrophenyl)phenyl]propanoic acid is CC(C)(C(=O)O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-methyl-2-[4-(4-nitrophenyl)phenyl]propanoic acid?
The InChIKey is LZCDIRFSHJTWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-16(2,15(18)19)13-7-3-11(4-8-13)12-5-9-14(10-6-12)17(20)21/h3-10H,1-2H3,(H,18,19).
What are the key properties of 2-methyl-2-[4-(4-nitrophenyl)phenyl]propanoic acid?
2-methyl-2-[4-(4-nitrophenyl)phenyl]propanoic acid has a molecular weight of 285.30 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(4-nitrophenyl)phenyl]propanoic acid is sourced from PubChem (CID 82039226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).