2-[4-(2-methylpropyl)-3-nitrophenyl]propanoic acid

C13H17NO4 — CID 14257676

IUPAC2-[4-(2-methylpropyl)-3-nitrophenyl]propanoic acid
SMILESCC(C)Cc1ccc(C(C)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17NO4/c1-8(2)6-11-5-4-10(9(3)13(15)16)7-12(11)14(17)18/h4-5,7-9H,6H2,1-3H3,(H,15,16)
InChIKeyCWEVDEPZGZGJPW-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.98
Rot. Bonds5

About 2-[4-(2-methylpropyl)-3-nitrophenyl]propanoic acid

2-[4-(2-methylpropyl)-3-nitrophenyl]propanoic acid (PubChem CID 14257676) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[4-(2-methylpropyl)-3-nitrophenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-(2-methylpropyl)-3-nitrophenyl]propanoic acid
PubChem CID14257676
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[4-(2-methylpropyl)-3-nitrophenyl]propanoic acid
SMILESCC(C)Cc1ccc(C(C)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17NO4/c1-8(2)6-11-5-4-10(9(3)13(15)16)7-12(11)14(17)18/h4-5,7-9H,6H2,1-3H3,(H,15,16)
InChIKeyCWEVDEPZGZGJPW-UHFFFAOYSA-N
XLogP2.98
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.98
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropyl)-3-nitrophenyl]propanoic acid?
The IUPAC name of 2-[4-(2-methylpropyl)-3-nitrophenyl]propanoic acid (CID 14257676) is 2-[4-(2-methylpropyl)-3-nitrophenyl]propanoic acid.
What is the SMILES notation for 2-[4-(2-methylpropyl)-3-nitrophenyl]propanoic acid?
The canonical SMILES for 2-[4-(2-methylpropyl)-3-nitrophenyl]propanoic acid is CC(C)Cc1ccc(C(C)C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(2-methylpropyl)-3-nitrophenyl]propanoic acid?
The InChIKey is CWEVDEPZGZGJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8(2)6-11-5-4-10(9(3)13(15)16)7-12(11)14(17)18/h4-5,7-9H,6H2,1-3H3,(H,15,16).
What are the key properties of 2-[4-(2-methylpropyl)-3-nitrophenyl]propanoic acid?
2-[4-(2-methylpropyl)-3-nitrophenyl]propanoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropyl)-3-nitrophenyl]propanoic acid is sourced from PubChem (CID 14257676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).