[nitro(phenyl)methyl] benzoate

C14H11NO4 — CID 87645389

IUPAC[nitro(phenyl)methyl] benzoate
SMILESO=C(OC(c1ccccc1)[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H11NO4/c16-14(12-9-5-2-6-10-12)19-13(15(17)18)11-7-3-1-4-8-11/h1-10,13H
InChIKeyYWJWLRHIKICWAL-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.82
Rot. Bonds4

About [nitro(phenyl)methyl] benzoate

[nitro(phenyl)methyl] benzoate (PubChem CID 87645389) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is [nitro(phenyl)methyl] benzoate.

Molecular Properties

Compound Name[nitro(phenyl)methyl] benzoate
PubChem CID87645389
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Name[nitro(phenyl)methyl] benzoate
SMILESO=C(OC(c1ccccc1)[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H11NO4/c16-14(12-9-5-2-6-10-12)19-13(15(17)18)11-7-3-1-4-8-11/h1-10,13H
InChIKeyYWJWLRHIKICWAL-UHFFFAOYSA-N
XLogP2.82
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[hydroperoxy(nitro)methyl]benzene
CID 22662120
O-[nitro(phenyl)methyl]hydroxylamine
CID 18508857
[nitro(phenyl)methyl] prop-2-enyl carbonate
CID 87148469
[hydroxy(phenyl)methyl] benzoate
CID 22715526
1-phenylethyl benzoate
CID 174857426
[nitro(phenyl)methyl] 2-acetyl-3-methoxybutanoate
CID 175062353
sodium;hydride;nitro benzoate
CID 174940783
(2-chloro-2-oxo-1-phenylethyl) benzoate
CID 10659973
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate
CID 3250275
[(1R)-3-methyl-1-phenylbutyl] benzoate
CID 15503412
[(1R,3R)-3-hydroxy-3-phenyl-1-trimethylsilylpropyl] benzoate
CID 102210503

Frequently Asked Questions

What is the IUPAC name of [nitro(phenyl)methyl] benzoate?
The IUPAC name of [nitro(phenyl)methyl] benzoate (CID 87645389) is [nitro(phenyl)methyl] benzoate.
What is the SMILES notation for [nitro(phenyl)methyl] benzoate?
The canonical SMILES for [nitro(phenyl)methyl] benzoate is O=C(OC(c1ccccc1)[N+](=O)[O-])c1ccccc1.
What is the InChIKey of [nitro(phenyl)methyl] benzoate?
The InChIKey is YWJWLRHIKICWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4/c16-14(12-9-5-2-6-10-12)19-13(15(17)18)11-7-3-1-4-8-11/h1-10,13H.
What are the key properties of [nitro(phenyl)methyl] benzoate?
[nitro(phenyl)methyl] benzoate has a molecular weight of 257.25 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [nitro(phenyl)methyl] benzoate is sourced from PubChem (CID 87645389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).