2-methyl-2-(2-nitrophenyl)-3-phenylpropanoic acid

C16H15NO4 — CID 117048118

IUPAC2-methyl-2-(2-nitrophenyl)-3-phenylpropanoic acid
SMILESCC(Cc1ccccc1)(C(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H15NO4/c1-16(15(18)19,11-12-7-3-2-4-8-12)13-9-5-6-10-14(13)17(20)21/h2-10H,11H2,1H3,(H,18,19)
InChIKeyWVTCLLIEWZZNLU-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.18
Rot. Bonds5

About 2-methyl-2-(2-nitrophenyl)-3-phenylpropanoic acid

2-methyl-2-(2-nitrophenyl)-3-phenylpropanoic acid (PubChem CID 117048118) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-methyl-2-(2-nitrophenyl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-(2-nitrophenyl)-3-phenylpropanoic acid
PubChem CID117048118
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name2-methyl-2-(2-nitrophenyl)-3-phenylpropanoic acid
SMILESCC(Cc1ccccc1)(C(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H15NO4/c1-16(15(18)19,11-12-7-3-2-4-8-12)13-9-5-6-10-14(13)17(20)21/h2-10H,11H2,1H3,(H,18,19)
InChIKeyWVTCLLIEWZZNLU-UHFFFAOYSA-N
XLogP3.18
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.18
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-nitrophenyl)butanedioic acid
CID 117050108
(2-nitrophenyl)methanetricarboxylic acid
CID 140983410
ethyl 4-amino-2-methyl-2-(2-nitrophenyl)butanoate
CID 117049890
2-methyl-2-(2-nitrophenyl)-3-thiophen-2-ylpropanoyl chloride
CID 117048935
1-amino-2-(2-nitrophenyl)propan-2-ol
CID 56635721
1-nitro-2-(2-nitropropan-2-yl)benzene
CID 87409221
1-tert-butyl-2-nitrobenzene;nitrous acid
CID 175422858
3,3-dichloro-3-(2-nitrophenyl)propanoic acid
CID 142639886
3-hydroxy-1-(4-hydroxyphenyl)-3-(2-nitrophenyl)butan-2-one
CID 174612882
1,1-difluoro-2-(2-nitrophenyl)propan-2-ol
CID 80605364
methyl (2S)-2-amino-2-(2-nitrophenyl)propanoate
CID 175893615
2-(diethylamino)-2-methyl-3-(2-nitrophenyl)propanoic acid
CID 84752461

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-nitrophenyl)-3-phenylpropanoic acid?
The IUPAC name of 2-methyl-2-(2-nitrophenyl)-3-phenylpropanoic acid (CID 117048118) is 2-methyl-2-(2-nitrophenyl)-3-phenylpropanoic acid.
What is the SMILES notation for 2-methyl-2-(2-nitrophenyl)-3-phenylpropanoic acid?
The canonical SMILES for 2-methyl-2-(2-nitrophenyl)-3-phenylpropanoic acid is CC(Cc1ccccc1)(C(=O)O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-2-(2-nitrophenyl)-3-phenylpropanoic acid?
The InChIKey is WVTCLLIEWZZNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-16(15(18)19,11-12-7-3-2-4-8-12)13-9-5-6-10-14(13)17(20)21/h2-10H,11H2,1H3,(H,18,19).
What are the key properties of 2-methyl-2-(2-nitrophenyl)-3-phenylpropanoic acid?
2-methyl-2-(2-nitrophenyl)-3-phenylpropanoic acid has a molecular weight of 285.30 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-nitrophenyl)-3-phenylpropanoic acid is sourced from PubChem (CID 117048118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).