pyridin-3-ylmethyl 4-bromo-2-nitrobenzoate

C13H9BrN2O4 — CID 71976383

IUPACpyridin-3-ylmethyl 4-bromo-2-nitrobenzoate
SMILESO=C(OCc1cccnc1)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9BrN2O4/c14-10-3-4-11(12(6-10)16(18)19)13(17)20-8-9-2-1-5-15-7-9/h1-7H,8H2
InChIKeyLYOFFKPXYNUATR-UHFFFAOYSA-N
MW337.13 g/mol
LogP3.11
Rot. Bonds4

About pyridin-3-ylmethyl 4-bromo-2-nitrobenzoate

pyridin-3-ylmethyl 4-bromo-2-nitrobenzoate (PubChem CID 71976383) has the molecular formula C13H9BrN2O4 and a molecular weight of 337.13 g/mol. Its IUPAC name is pyridin-3-ylmethyl 4-bromo-2-nitrobenzoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 4-bromo-2-nitrobenzoate
PubChem CID71976383
Molecular FormulaC13H9BrN2O4
Molecular Weight337.13 g/mol
Exact Mass335.97
IUPAC Namepyridin-3-ylmethyl 4-bromo-2-nitrobenzoate
SMILESO=C(OCc1cccnc1)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9BrN2O4/c14-10-3-4-11(12(6-10)16(18)19)13(17)20-8-9-2-1-5-15-7-9/h1-7H,8H2
InChIKeyLYOFFKPXYNUATR-UHFFFAOYSA-N
XLogP3.11
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.13
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

pyridin-3-ylmethyl 5-bromo-2-fluorobenzoate
CID 78781804
dibenzyl 2-nitrobenzene-1,4-dicarboxylate
CID 162412906
(3,5-dinitrophenyl)methyl pyridine-3-carboxylate
CID 88940674
benzyl 2-nitro-4-phenylmethoxybenzoate;ethane
CID 91011347
(4-bromophenyl)methyl 4,5-dimethoxy-2-nitrobenzoate
CID 2629993
dibenzyl 4-bromobenzene-1,2-dicarboxylate
CID 23134371
[(2R)-2-fluoro-2-phenylpropyl] 4-bromo-2-nitrobenzoate
CID 139193392
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-2-nitrobenzoate
CID 36911130
1-(4-bromo-2-methylphenyl)-2-pyridin-3-ylethanone
CID 115799222
3-[(3-fluoro-4-nitrophenoxy)methyl]pyridine
CID 22010197
[4-(dimethylamino)-3-nitrophenyl]methyl pyridine-3-carboxylate
CID 75477053
[2-(4-bromophenyl)-2-oxoethyl] 2,4-dinitrobenzoate
CID 1422233

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 4-bromo-2-nitrobenzoate?
The IUPAC name of pyridin-3-ylmethyl 4-bromo-2-nitrobenzoate (CID 71976383) is pyridin-3-ylmethyl 4-bromo-2-nitrobenzoate.
What is the SMILES notation for pyridin-3-ylmethyl 4-bromo-2-nitrobenzoate?
The canonical SMILES for pyridin-3-ylmethyl 4-bromo-2-nitrobenzoate is O=C(OCc1cccnc1)c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of pyridin-3-ylmethyl 4-bromo-2-nitrobenzoate?
The InChIKey is LYOFFKPXYNUATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O4/c14-10-3-4-11(12(6-10)16(18)19)13(17)20-8-9-2-1-5-15-7-9/h1-7H,8H2.
What are the key properties of pyridin-3-ylmethyl 4-bromo-2-nitrobenzoate?
pyridin-3-ylmethyl 4-bromo-2-nitrobenzoate has a molecular weight of 337.13 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 4-bromo-2-nitrobenzoate is sourced from PubChem (CID 71976383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).