propyl 4-nitrobenzoate

C10H11NO4 — CID 7182

IUPACpropyl 4-nitrobenzoate
SMILESCCCOC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO4/c1-2-7-15-10(12)8-3-5-9(6-4-8)11(13)14/h3-6H,2,7H2,1H3
InChIKeyKXUOYHZSTGGNCK-UHFFFAOYSA-N
MW209.20 g/mol
LogP2.16
Rot. Bonds4

About propyl 4-nitrobenzoate

propyl 4-nitrobenzoate (PubChem CID 7182) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is propyl 4-nitrobenzoate.

Molecular Properties

Compound Namepropyl 4-nitrobenzoate
PubChem CID7182
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Namepropyl 4-nitrobenzoate
SMILESCCCOC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO4/c1-2-7-15-10(12)8-3-5-9(6-4-8)11(13)14/h3-6H,2,7H2,1H3
InChIKeyKXUOYHZSTGGNCK-UHFFFAOYSA-N
XLogP2.16
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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'}

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Frequently Asked Questions

What is the IUPAC name of propyl 4-nitrobenzoate?
The IUPAC name of propyl 4-nitrobenzoate (CID 7182) is propyl 4-nitrobenzoate.
What is the SMILES notation for propyl 4-nitrobenzoate?
The canonical SMILES for propyl 4-nitrobenzoate is CCCOC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of propyl 4-nitrobenzoate?
The InChIKey is KXUOYHZSTGGNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-2-7-15-10(12)8-3-5-9(6-4-8)11(13)14/h3-6H,2,7H2,1H3.
What are the key properties of propyl 4-nitrobenzoate?
propyl 4-nitrobenzoate has a molecular weight of 209.20 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-nitrobenzoate is sourced from PubChem (CID 7182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).