2-(4-methyl-3-nitrophenyl)butanoic acid;2-(3-nitrophenyl)butanoic acid

C21H24N2O8 — CID 87717574

IUPAC2-(4-methyl-3-nitrophenyl)butanoic acid;2-(3-nitrophenyl)butanoic acid
SMILESCCC(C(=O)O)c1ccc(C)c([N+](=O)[O-])c1.CCC(C(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H13NO4.C10H11NO4/c1-3-9(11(13)14)8-5-4-7(2)10(6-8)12(15)16;1-2-9(10(12)13)7-4-3-5-8(6-7)11(14)15/h4-6,9H,3H2,1-2H3,(H,13,14);3-6,9H,2H2,1H3,(H,12,13)
InChIKeyHLLABJYOZHJZMH-UHFFFAOYSA-N
MW432.43 g/mol
LogP4.65
Rot. Bonds8

About 2-(4-methyl-3-nitrophenyl)butanoic acid;2-(3-nitrophenyl)butanoic acid

2-(4-methyl-3-nitrophenyl)butanoic acid;2-(3-nitrophenyl)butanoic acid (PubChem CID 87717574) has the molecular formula C21H24N2O8 and a molecular weight of 432.43 g/mol. Its IUPAC name is 2-(4-methyl-3-nitrophenyl)butanoic acid;2-(3-nitrophenyl)butanoic acid.

Molecular Properties

Compound Name2-(4-methyl-3-nitrophenyl)butanoic acid;2-(3-nitrophenyl)butanoic acid
PubChem CID87717574
Molecular FormulaC21H24N2O8
Molecular Weight432.43 g/mol
Exact Mass432.15
IUPAC Name2-(4-methyl-3-nitrophenyl)butanoic acid;2-(3-nitrophenyl)butanoic acid
SMILESCCC(C(=O)O)c1ccc(C)c([N+](=O)[O-])c1.CCC(C(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H13NO4.C10H11NO4/c1-3-9(11(13)14)8-5-4-7(2)10(6-8)12(15)16;1-2-9(10(12)13)7-4-3-5-8(6-7)11(14)15/h4-6,9H,3H2,1-2H3,(H,13,14);3-6,9H,2H2,1H3,(H,12,13)
InChIKeyHLLABJYOZHJZMH-UHFFFAOYSA-N
XLogP4.65
TPSA160.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-nitrophenyl)heptanoic acid
CID 22640684
2-(3-nitrophenyl)pentanedioic acid
CID 18546305
(2R)-2-hydroxy-2-(4-methyl-3-nitrophenyl)acetic acid
CID 131420861
3-hydroxy-2-methyl-3-(4-methyl-3-nitrophenyl)propanoic acid
CID 91648737
(R)-(3,4-dimethylphenyl)-(3-nitrophenyl)methanol
CID 100803950
2-(3-nitrophenyl)pentanamide
CID 142403572
2-(3-nitro-4-prop-2-enoxyphenyl)butanoic acid
CID 21444174
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 8753912
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylbutanoate
CID 8753913
2-(3-amino-4-methylphenyl)butanoic acid
CID 130134794
2-(3-methyl-5-nitro-2-pyridinyl)butanoic acid
CID 104572156
2-[1-(4-methyl-3-nitrophenyl)ethylamino]pentanoic acid
CID 65055608

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3-nitrophenyl)butanoic acid;2-(3-nitrophenyl)butanoic acid?
The IUPAC name of 2-(4-methyl-3-nitrophenyl)butanoic acid;2-(3-nitrophenyl)butanoic acid (CID 87717574) is 2-(4-methyl-3-nitrophenyl)butanoic acid;2-(3-nitrophenyl)butanoic acid.
What is the SMILES notation for 2-(4-methyl-3-nitrophenyl)butanoic acid;2-(3-nitrophenyl)butanoic acid?
The canonical SMILES for 2-(4-methyl-3-nitrophenyl)butanoic acid;2-(3-nitrophenyl)butanoic acid is CCC(C(=O)O)c1ccc(C)c([N+](=O)[O-])c1.CCC(C(=O)O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-methyl-3-nitrophenyl)butanoic acid;2-(3-nitrophenyl)butanoic acid?
The InChIKey is HLLABJYOZHJZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4.C10H11NO4/c1-3-9(11(13)14)8-5-4-7(2)10(6-8)12(15)16;1-2-9(10(12)13)7-4-3-5-8(6-7)11(14)15/h4-6,9H,3H2,1-2H3,(H,13,14);3-6,9H,2H2,1H3,(H,12,13).
What are the key properties of 2-(4-methyl-3-nitrophenyl)butanoic acid;2-(3-nitrophenyl)butanoic acid?
2-(4-methyl-3-nitrophenyl)butanoic acid;2-(3-nitrophenyl)butanoic acid has a molecular weight of 432.43 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3-nitrophenyl)butanoic acid;2-(3-nitrophenyl)butanoic acid is sourced from PubChem (CID 87717574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).