cycloheptyl 2,5-difluoro-4-nitrobenzoate

C14H15F2NO4 — CID 104700555

IUPACcycloheptyl 2,5-difluoro-4-nitrobenzoate
SMILESO=C(OC1CCCCCC1)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C14H15F2NO4/c15-11-8-13(17(19)20)12(16)7-10(11)14(18)21-9-5-3-1-2-4-6-9/h7-9H,1-6H2
InChIKeyIVUUNNVOAYJTAN-UHFFFAOYSA-N
MW299.27 g/mol
LogP3.75
Rot. Bonds3

About cycloheptyl 2,5-difluoro-4-nitrobenzoate

cycloheptyl 2,5-difluoro-4-nitrobenzoate (PubChem CID 104700555) has the molecular formula C14H15F2NO4 and a molecular weight of 299.27 g/mol. Its IUPAC name is cycloheptyl 2,5-difluoro-4-nitrobenzoate.

Molecular Properties

Compound Namecycloheptyl 2,5-difluoro-4-nitrobenzoate
PubChem CID104700555
Molecular FormulaC14H15F2NO4
Molecular Weight299.27 g/mol
Exact Mass299.10
IUPAC Namecycloheptyl 2,5-difluoro-4-nitrobenzoate
SMILESO=C(OC1CCCCCC1)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C14H15F2NO4/c15-11-8-13(17(19)20)12(16)7-10(11)14(18)21-9-5-3-1-2-4-6-9/h7-9H,1-6H2
InChIKeyIVUUNNVOAYJTAN-UHFFFAOYSA-N
XLogP3.75
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 53.75
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-fluoro-4-nitrobenzoate
CID 63118950
cyclopentyl 2,5-difluoro-3-nitrobenzoate
CID 107123591
oxolan-3-ylmethyl 2,5-difluoro-4-nitrobenzoate
CID 104700556
cyclohexyl 2-fluoro-5-methylbenzoate
CID 62947219
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2,5-difluoro-4-nitrophenyl)methanone
CID 104699471
cyclopentyl 2-bromo-3-nitrobenzoate
CID 113367196
cyclohexyl 2-chloro-4-nitrobenzoate
CID 52895046
cycloheptyl 3-chloro-4-nitrobenzoate
CID 82787488
cyclohexyl 4-amino-3-nitrobenzoate
CID 47143466
iodo 2,4-difluoro-5-nitrobenzoate
CID 143303840

Frequently Asked Questions

What is the IUPAC name of cycloheptyl 2,5-difluoro-4-nitrobenzoate?
The IUPAC name of cycloheptyl 2,5-difluoro-4-nitrobenzoate (CID 104700555) is cycloheptyl 2,5-difluoro-4-nitrobenzoate.
What is the SMILES notation for cycloheptyl 2,5-difluoro-4-nitrobenzoate?
The canonical SMILES for cycloheptyl 2,5-difluoro-4-nitrobenzoate is O=C(OC1CCCCCC1)c1cc(F)c([N+](=O)[O-])cc1F.
What is the InChIKey of cycloheptyl 2,5-difluoro-4-nitrobenzoate?
The InChIKey is IVUUNNVOAYJTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO4/c15-11-8-13(17(19)20)12(16)7-10(11)14(18)21-9-5-3-1-2-4-6-9/h7-9H,1-6H2.
What are the key properties of cycloheptyl 2,5-difluoro-4-nitrobenzoate?
cycloheptyl 2,5-difluoro-4-nitrobenzoate has a molecular weight of 299.27 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl 2,5-difluoro-4-nitrobenzoate is sourced from PubChem (CID 104700555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).