cycloheptyl 3-fluoro-4-nitrobenzoate

C14H16FNO4 — CID 63118950

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

About cycloheptyl 3-fluoro-4-nitrobenzoate

cycloheptyl 3-fluoro-4-nitrobenzoate (PubChem CID 63118950) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is cycloheptyl 3-fluoro-4-nitrobenzoate.

Molecular Properties

Compound Namecycloheptyl 3-fluoro-4-nitrobenzoate
PubChem CID63118950
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Namecycloheptyl 3-fluoro-4-nitrobenzoate
SMILESO=C(OC1CCCCCC1)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H16FNO4/c15-12-9-10(7-8-13(12)16(18)19)14(17)20-11-5-3-1-2-4-6-11/h7-9,11H,1-6H2
InChIKeyKRWGSJUMPHAOEQ-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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Related Compounds

cycloheptyl 4-fluoro-3-nitrobenzoate
CID 60659718
cyclohexyl 4-fluoro-3-nitrobenzoate
CID 60659804
cycloheptyl 3-chloro-4-nitrobenzoate
CID 82787488
cyclohexyl 4-amino-3-nitrobenzoate
CID 47143466
cycloheptyl 2,5-difluoro-4-nitrobenzoate
CID 104700555
cyclobutyl 3,4-difluorobenzoate
CID 174934695
cyclopentyl 3-amino-4-fluorobenzoate
CID 61279217
cyclopentyl 4-fluorobenzoate
CID 579482
cyclohexyl 4-fluoro-3-(trifluoromethyl)benzoate
CID 63839194
cyclohexyl 4-[(3,4-diaminobenzoyl)amino]-3-nitrobenzoate
CID 142061657
cyclopentyl 2,5-difluoro-3-nitrobenzoate
CID 107123591
3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-nitrobenzamide
CID 104957120

Frequently Asked Questions

What is the IUPAC name of cycloheptyl 3-fluoro-4-nitrobenzoate?
The IUPAC name of cycloheptyl 3-fluoro-4-nitrobenzoate (CID 63118950) is cycloheptyl 3-fluoro-4-nitrobenzoate.
What is the SMILES notation for cycloheptyl 3-fluoro-4-nitrobenzoate?
The canonical SMILES for cycloheptyl 3-fluoro-4-nitrobenzoate is O=C(OC1CCCCCC1)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of cycloheptyl 3-fluoro-4-nitrobenzoate?
The InChIKey is KRWGSJUMPHAOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4/c15-12-9-10(7-8-13(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 3-fluoro-4-nitrobenzoate?
cycloheptyl 3-fluoro-4-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 3-fluoro-4-nitrobenzoate is sourced from PubChem (CID 63118950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).