2-methyl-2-[(3-nitrophenyl)methyl]pentanoic acid

C13H17NO4 — CID 55106772

IUPAC2-methyl-2-[(3-nitrophenyl)methyl]pentanoic acid
SMILESCCCC(C)(Cc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H17NO4/c1-3-7-13(2,12(15)16)9-10-5-4-6-11(8-10)14(17)18/h4-6,8H,3,7,9H2,1-2H3,(H,15,16)
InChIKeyLMASTUPWZVCPDI-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.03
Rot. Bonds6

About 2-methyl-2-[(3-nitrophenyl)methyl]pentanoic acid

2-methyl-2-[(3-nitrophenyl)methyl]pentanoic acid (PubChem CID 55106772) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-methyl-2-[(3-nitrophenyl)methyl]pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(3-nitrophenyl)methyl]pentanoic acid
PubChem CID55106772
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-methyl-2-[(3-nitrophenyl)methyl]pentanoic acid
SMILESCCCC(C)(Cc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H17NO4/c1-3-7-13(2,12(15)16)9-10-5-4-6-11(8-10)14(17)18/h4-6,8H,3,7,9H2,1-2H3,(H,15,16)
InChIKeyLMASTUPWZVCPDI-UHFFFAOYSA-N
XLogP3.03
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.03
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-3-(3-nitrophenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 84747123
2-[(3-methoxyphenyl)methyl]-2-methylpentanoic acid
CID 62739211
1-(2,2-dimethylpropyl)-3-nitrobenzene
CID 13119626
1-(2-methoxy-2-methylpropyl)-3-nitrobenzene
CID 14316807
2-methyl-1-(3-nitrophenyl)propan-2-amine
CID 65015484
diethyl 2-methyl-2-[(3-nitrophenyl)methyl]propanedioate
CID 13119616
2-ethyl-2-[[(3-nitrophenyl)methylamino]methyl]butanoic acid
CID 122129212
sodium 2-(3-nitrophenyl)acetate
CID 20571503
2-[(3,4-dimethylphenyl)methyl]-2-methylpentanoic acid
CID 62739730
ethyl 2-methyl-2-[(3-nitrophenyl)methyl]but-3-enoate
CID 102639035
N-[(3-nitrophenyl)methyl]butanamide
CID 47450320
butane;1,3-dinitrobenzene;bis(2-methylprop-2-enoic acid)
CID 174268515

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(3-nitrophenyl)methyl]pentanoic acid?
The IUPAC name of 2-methyl-2-[(3-nitrophenyl)methyl]pentanoic acid (CID 55106772) is 2-methyl-2-[(3-nitrophenyl)methyl]pentanoic acid.
What is the SMILES notation for 2-methyl-2-[(3-nitrophenyl)methyl]pentanoic acid?
The canonical SMILES for 2-methyl-2-[(3-nitrophenyl)methyl]pentanoic acid is CCCC(C)(Cc1cccc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-methyl-2-[(3-nitrophenyl)methyl]pentanoic acid?
The InChIKey is LMASTUPWZVCPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-7-13(2,12(15)16)9-10-5-4-6-11(8-10)14(17)18/h4-6,8H,3,7,9H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-2-[(3-nitrophenyl)methyl]pentanoic acid?
2-methyl-2-[(3-nitrophenyl)methyl]pentanoic acid has a molecular weight of 251.28 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(3-nitrophenyl)methyl]pentanoic acid is sourced from PubChem (CID 55106772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).