benzyl 2,5-difluoro-3-nitrobenzoate

C14H9F2NO4 — CID 107123592

IUPACbenzyl 2,5-difluoro-3-nitrobenzoate
SMILESO=C(OCc1ccccc1)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C14H9F2NO4/c15-10-6-11(13(16)12(7-10)17(19)20)14(18)21-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyZEMUDDGJIPCVMP-UHFFFAOYSA-N
MW293.22 g/mol
LogP3.23
Rot. Bonds4

About benzyl 2,5-difluoro-3-nitrobenzoate

benzyl 2,5-difluoro-3-nitrobenzoate (PubChem CID 107123592) has the molecular formula C14H9F2NO4 and a molecular weight of 293.22 g/mol. Its IUPAC name is benzyl 2,5-difluoro-3-nitrobenzoate.

Molecular Properties

Compound Namebenzyl 2,5-difluoro-3-nitrobenzoate
PubChem CID107123592
Molecular FormulaC14H9F2NO4
Molecular Weight293.22 g/mol
Exact Mass293.05
IUPAC Namebenzyl 2,5-difluoro-3-nitrobenzoate
SMILESO=C(OCc1ccccc1)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C14H9F2NO4/c15-10-6-11(13(16)12(7-10)17(19)20)14(18)21-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyZEMUDDGJIPCVMP-UHFFFAOYSA-N
XLogP3.23
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 53.23
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

benzyl 2-fluoro-3-nitrobenzoate
CID 169449001
2-methoxyethyl 2,5-difluoro-3-nitrobenzoate
CID 107123604
dibenzyl 2-nitrobenzene-1,4-dicarboxylate
CID 162412906
2,5-difluoro-3-nitrobenzoic acid
CID 15622527
benzyl 2-nitro-4-phenylmethoxybenzoate;ethane
CID 91011347
benzyl 2-cyano-5-fluorobenzoate
CID 172648964
cyclopentyl 2,5-difluoro-3-nitrobenzoate
CID 107123591
1,5-difluoro-3-nitro-2-phenylmethoxybenzene
CID 68842689
2-(3-chlorophenyl)-1-(2,5-difluoro-3-nitrophenyl)ethanone
CID 107122499
benzyl 3-amino-2-nitro-5-phenylmethoxybenzoate
CID 66940393
1-(2,5-difluoro-3-nitrophenyl)-2-(3-methylphenyl)ethanone
CID 107122498
benzyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297807

Frequently Asked Questions

What is the IUPAC name of benzyl 2,5-difluoro-3-nitrobenzoate?
The IUPAC name of benzyl 2,5-difluoro-3-nitrobenzoate (CID 107123592) is benzyl 2,5-difluoro-3-nitrobenzoate.
What is the SMILES notation for benzyl 2,5-difluoro-3-nitrobenzoate?
The canonical SMILES for benzyl 2,5-difluoro-3-nitrobenzoate is O=C(OCc1ccccc1)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of benzyl 2,5-difluoro-3-nitrobenzoate?
The InChIKey is ZEMUDDGJIPCVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2NO4/c15-10-6-11(13(16)12(7-10)17(19)20)14(18)21-8-9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of benzyl 2,5-difluoro-3-nitrobenzoate?
benzyl 2,5-difluoro-3-nitrobenzoate has a molecular weight of 293.22 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,5-difluoro-3-nitrobenzoate is sourced from PubChem (CID 107123592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).