cyclopentyl 2,5-difluoro-3-nitrobenzoate

C12H11F2NO4 — CID 107123591

IUPACcyclopentyl 2,5-difluoro-3-nitrobenzoate
SMILESO=C(OC1CCCC1)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H11F2NO4/c13-7-5-9(11(14)10(6-7)15(17)18)12(16)19-8-3-1-2-4-8/h5-6,8H,1-4H2
InChIKeyMTGSNYIEBHIDOS-UHFFFAOYSA-N
MW271.22 g/mol
LogP2.97
Rot. Bonds3

About cyclopentyl 2,5-difluoro-3-nitrobenzoate

cyclopentyl 2,5-difluoro-3-nitrobenzoate (PubChem CID 107123591) has the molecular formula C12H11F2NO4 and a molecular weight of 271.22 g/mol. Its IUPAC name is cyclopentyl 2,5-difluoro-3-nitrobenzoate.

Molecular Properties

Compound Namecyclopentyl 2,5-difluoro-3-nitrobenzoate
PubChem CID107123591
Molecular FormulaC12H11F2NO4
Molecular Weight271.22 g/mol
Exact Mass271.07
IUPAC Namecyclopentyl 2,5-difluoro-3-nitrobenzoate
SMILESO=C(OC1CCCC1)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H11F2NO4/c13-7-5-9(11(14)10(6-7)15(17)18)12(16)19-8-3-1-2-4-8/h5-6,8H,1-4H2
InChIKeyMTGSNYIEBHIDOS-UHFFFAOYSA-N
XLogP2.97
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 52.97
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

(3-methylcyclohexyl) 2,5-difluoro-3-nitrobenzoate
CID 107123610
cycloheptyl 2,5-difluoro-4-nitrobenzoate
CID 104700555
cyclopentyl 3-amino-2,5-difluorobenzoate
CID 103897832
2,5-difluoro-3-nitrobenzoic acid
CID 15622527
cycloheptyl 4-fluoro-3-nitrobenzoate
CID 60659718
cyclohexyl 4-fluoro-3-nitrobenzoate
CID 60659804
cycloheptyl 3-fluoro-4-nitrobenzoate
CID 63118950
oxolan-3-ylmethyl 2,5-difluoro-3-nitrobenzoate
CID 107123614
2-methoxyethyl 2,5-difluoro-3-nitrobenzoate
CID 107123604
benzyl 2,5-difluoro-3-nitrobenzoate
CID 107123592
cyclopentyl 2-bromo-3-nitrobenzoate
CID 113367196
cyclobutyl 3-chlorosulfonyl-2-fluoro-5-nitrobenzoate
CID 65373364

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2,5-difluoro-3-nitrobenzoate?
The IUPAC name of cyclopentyl 2,5-difluoro-3-nitrobenzoate (CID 107123591) is cyclopentyl 2,5-difluoro-3-nitrobenzoate.
What is the SMILES notation for cyclopentyl 2,5-difluoro-3-nitrobenzoate?
The canonical SMILES for cyclopentyl 2,5-difluoro-3-nitrobenzoate is O=C(OC1CCCC1)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of cyclopentyl 2,5-difluoro-3-nitrobenzoate?
The InChIKey is MTGSNYIEBHIDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO4/c13-7-5-9(11(14)10(6-7)15(17)18)12(16)19-8-3-1-2-4-8/h5-6,8H,1-4H2.
What are the key properties of cyclopentyl 2,5-difluoro-3-nitrobenzoate?
cyclopentyl 2,5-difluoro-3-nitrobenzoate has a molecular weight of 271.22 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2,5-difluoro-3-nitrobenzoate is sourced from PubChem (CID 107123591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).