cycloheptyl 4-fluoro-3-nitrobenzoate

C14H16FNO4 — CID 60659718

IUPACcycloheptyl 4-fluoro-3-nitrobenzoate
SMILESO=C(OC1CCCCCC1)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16FNO4/c15-12-8-7-10(9-13(12)16(18)19)14(17)20-11-5-3-1-2-4-6-11/h7-9,11H,1-6H2
InChIKeyZFDDEVQUWLBQDP-UHFFFAOYSA-N
MW281.28 g/mol
LogP3.61
Rot. Bonds3

About cycloheptyl 4-fluoro-3-nitrobenzoate

cycloheptyl 4-fluoro-3-nitrobenzoate (PubChem CID 60659718) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is cycloheptyl 4-fluoro-3-nitrobenzoate.

Molecular Properties

Compound Namecycloheptyl 4-fluoro-3-nitrobenzoate
PubChem CID60659718
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Namecycloheptyl 4-fluoro-3-nitrobenzoate
SMILESO=C(OC1CCCCCC1)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16FNO4/c15-12-8-7-10(9-13(12)16(18)19)14(17)20-11-5-3-1-2-4-6-11/h7-9,11H,1-6H2
InChIKeyZFDDEVQUWLBQDP-UHFFFAOYSA-N
XLogP3.61
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 53.61
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 cycloheptyl 4-fluoro-3-nitrobenzoate?
The IUPAC name of cycloheptyl 4-fluoro-3-nitrobenzoate (CID 60659718) is cycloheptyl 4-fluoro-3-nitrobenzoate.
What is the SMILES notation for cycloheptyl 4-fluoro-3-nitrobenzoate?
The canonical SMILES for cycloheptyl 4-fluoro-3-nitrobenzoate is O=C(OC1CCCCCC1)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of cycloheptyl 4-fluoro-3-nitrobenzoate?
The InChIKey is ZFDDEVQUWLBQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4/c15-12-8-7-10(9-13(12)16(18)19)14(17)20-11-5-3-1-2-4-6-11/h7-9,11H,1-6H2.
What are the key properties of cycloheptyl 4-fluoro-3-nitrobenzoate?
cycloheptyl 4-fluoro-3-nitrobenzoate has a molecular weight of 281.28 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl 4-fluoro-3-nitrobenzoate is sourced from PubChem (CID 60659718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).