(4-nitrophenyl) hexanoate

C12H15NO4 — CID 567162

IUPAC(4-nitrophenyl) hexanoate
SMILESCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO4/c1-2-3-4-5-12(14)17-11-8-6-10(7-9-11)13(15)16/h6-9H,2-5H2,1H3
InChIKeyOLRXUEYZKCCEKK-UHFFFAOYSA-N
MW237.25 g/mol
LogP3.08
Rot. Bonds6

About (4-nitrophenyl) hexanoate

(4-nitrophenyl) hexanoate (PubChem CID 567162) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (4-nitrophenyl) hexanoate.

Molecular Properties

Compound Name(4-nitrophenyl) hexanoate
PubChem CID567162
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(4-nitrophenyl) hexanoate
SMILESCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO4/c1-2-3-4-5-12(14)17-11-8-6-10(7-9-11)13(15)16/h6-9H,2-5H2,1H3
InChIKeyOLRXUEYZKCCEKK-UHFFFAOYSA-N
XLogP3.08
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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) hexanoate?
The IUPAC name of (4-nitrophenyl) hexanoate (CID 567162) is (4-nitrophenyl) hexanoate.
What is the SMILES notation for (4-nitrophenyl) hexanoate?
The canonical SMILES for (4-nitrophenyl) hexanoate is CCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) hexanoate?
The InChIKey is OLRXUEYZKCCEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-2-3-4-5-12(14)17-11-8-6-10(7-9-11)13(15)16/h6-9H,2-5H2,1H3.
What are the key properties of (4-nitrophenyl) hexanoate?
(4-nitrophenyl) hexanoate has a molecular weight of 237.25 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) hexanoate is sourced from PubChem (CID 567162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).