phenyl 4-nitrohexanoate

C12H15NO4 — CID 174696245

IUPACphenyl 4-nitrohexanoate
SMILESCCC(CCC(=O)Oc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C12H15NO4/c1-2-10(13(15)16)8-9-12(14)17-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3
InChIKeyNJNQDFWTAAOHBO-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.43
Rot. Bonds6

About phenyl 4-nitrohexanoate

phenyl 4-nitrohexanoate (PubChem CID 174696245) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is phenyl 4-nitrohexanoate.

Molecular Properties

Compound Namephenyl 4-nitrohexanoate
PubChem CID174696245
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namephenyl 4-nitrohexanoate
SMILESCCC(CCC(=O)Oc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C12H15NO4/c1-2-10(13(15)16)8-9-12(14)17-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3
InChIKeyNJNQDFWTAAOHBO-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
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 phenyl 4-nitrohexanoate?
The IUPAC name of phenyl 4-nitrohexanoate (CID 174696245) is phenyl 4-nitrohexanoate.
What is the SMILES notation for phenyl 4-nitrohexanoate?
The canonical SMILES for phenyl 4-nitrohexanoate is CCC(CCC(=O)Oc1ccccc1)[N+](=O)[O-].
What is the InChIKey of phenyl 4-nitrohexanoate?
The InChIKey is NJNQDFWTAAOHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-2-10(13(15)16)8-9-12(14)17-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3.
What are the key properties of phenyl 4-nitrohexanoate?
phenyl 4-nitrohexanoate has a molecular weight of 237.25 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-nitrohexanoate is sourced from PubChem (CID 174696245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).