benzyl 2-fluoro-3-nitrobenzoate

C14H10FNO4 — CID 169449001

IUPACbenzyl 2-fluoro-3-nitrobenzoate
SMILESO=C(OCc1ccccc1)c1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C14H10FNO4/c15-13-11(7-4-8-12(13)16(18)19)14(17)20-9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyHTDLVNMCZXMVKZ-UHFFFAOYSA-N
MW275.24 g/mol
LogP3.09
Rot. Bonds4

About benzyl 2-fluoro-3-nitrobenzoate

benzyl 2-fluoro-3-nitrobenzoate (PubChem CID 169449001) has the molecular formula C14H10FNO4 and a molecular weight of 275.24 g/mol. Its IUPAC name is benzyl 2-fluoro-3-nitrobenzoate.

Molecular Properties

Compound Namebenzyl 2-fluoro-3-nitrobenzoate
PubChem CID169449001
Molecular FormulaC14H10FNO4
Molecular Weight275.24 g/mol
Exact Mass275.06
IUPAC Namebenzyl 2-fluoro-3-nitrobenzoate
SMILESO=C(OCc1ccccc1)c1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C14H10FNO4/c15-13-11(7-4-8-12(13)16(18)19)14(17)20-9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyHTDLVNMCZXMVKZ-UHFFFAOYSA-N
XLogP3.09
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.24
LogP ≤ 53.09
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 2,5-difluoro-3-nitrobenzoate
CID 107123592
benzyl 2-fluoro-3-hydroxybenzoate
CID 561298
benzyl 2,3-difluorobenzoate
CID 62867579
benzyl 3-nitropyridine-2-carboxylate
CID 19034701
dibenzyl 2-nitrobenzene-1,4-dicarboxylate
CID 162412906
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
(2,3,4,5,6-pentafluorophenyl)methyl 2-methyl-3-nitrobenzoate
CID 8710084
3-nitro-2-phenylmethoxybenzamide
CID 18551383
benzyl carbamate;(2-nitrophenyl)-phenylmethanone
CID 175296200
benzyl 2-nitro-4-phenylmethoxybenzoate;ethane
CID 91011347
(2-fluorophenyl)methyl 2-methyl-3-nitrobenzoate
CID 1263208
(4-propan-2-ylphenyl)methyl 2-methyl-3-nitrobenzoate
CID 7795079

Frequently Asked Questions

What is the IUPAC name of benzyl 2-fluoro-3-nitrobenzoate?
The IUPAC name of benzyl 2-fluoro-3-nitrobenzoate (CID 169449001) is benzyl 2-fluoro-3-nitrobenzoate.
What is the SMILES notation for benzyl 2-fluoro-3-nitrobenzoate?
The canonical SMILES for benzyl 2-fluoro-3-nitrobenzoate is O=C(OCc1ccccc1)c1cccc([N+](=O)[O-])c1F.
What is the InChIKey of benzyl 2-fluoro-3-nitrobenzoate?
The InChIKey is HTDLVNMCZXMVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO4/c15-13-11(7-4-8-12(13)16(18)19)14(17)20-9-10-5-2-1-3-6-10/h1-8H,9H2.
What are the key properties of benzyl 2-fluoro-3-nitrobenzoate?
benzyl 2-fluoro-3-nitrobenzoate has a molecular weight of 275.24 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-fluoro-3-nitrobenzoate is sourced from PubChem (CID 169449001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).