(4-nitrophenyl) 2-methylpropanoate

C10H11NO4 — CID 532742

IUPAC(4-nitrophenyl) 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO4/c1-7(2)10(12)15-9-5-3-8(4-6-9)11(13)14/h3-7H,1-2H3
InChIKeyAIKAOGTVMFOQKJ-UHFFFAOYSA-N
MW209.20 g/mol
LogP2.16
Rot. Bonds3

About (4-nitrophenyl) 2-methylpropanoate

(4-nitrophenyl) 2-methylpropanoate (PubChem CID 532742) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is (4-nitrophenyl) 2-methylpropanoate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-methylpropanoate
PubChem CID532742
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name(4-nitrophenyl) 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO4/c1-7(2)10(12)15-9-5-3-8(4-6-9)11(13)14/h3-7H,1-2H3
InChIKeyAIKAOGTVMFOQKJ-UHFFFAOYSA-N
XLogP2.16
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-methylpropanoate?
The IUPAC name of (4-nitrophenyl) 2-methylpropanoate (CID 532742) is (4-nitrophenyl) 2-methylpropanoate.
What is the SMILES notation for (4-nitrophenyl) 2-methylpropanoate?
The canonical SMILES for (4-nitrophenyl) 2-methylpropanoate is CC(C)C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 2-methylpropanoate?
The InChIKey is AIKAOGTVMFOQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-7(2)10(12)15-9-5-3-8(4-6-9)11(13)14/h3-7H,1-2H3.
What are the key properties of (4-nitrophenyl) 2-methylpropanoate?
(4-nitrophenyl) 2-methylpropanoate has a molecular weight of 209.20 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-methylpropanoate is sourced from PubChem (CID 532742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).