2-[(4-acetyl-2-nitrophenoxy)methyl]benzonitrile

C16H12N2O4 — CID 122143691

IUPAC2-[(4-acetyl-2-nitrophenoxy)methyl]benzonitrile
SMILESCC(=O)c1ccc(OCc2ccccc2C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12N2O4/c1-11(19)12-6-7-16(15(8-12)18(20)21)22-10-14-5-3-2-4-13(14)9-17/h2-8H,10H2,1H3
InChIKeyUNHZFEIYOVZLIK-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.25
Rot. Bonds5

About 2-[(4-acetyl-2-nitrophenoxy)methyl]benzonitrile

2-[(4-acetyl-2-nitrophenoxy)methyl]benzonitrile (PubChem CID 122143691) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-[(4-acetyl-2-nitrophenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-acetyl-2-nitrophenoxy)methyl]benzonitrile
PubChem CID122143691
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name2-[(4-acetyl-2-nitrophenoxy)methyl]benzonitrile
SMILESCC(=O)c1ccc(OCc2ccccc2C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12N2O4/c1-11(19)12-6-7-16(15(8-12)18(20)21)22-10-14-5-3-2-4-13(14)9-17/h2-8H,10H2,1H3
InChIKeyUNHZFEIYOVZLIK-UHFFFAOYSA-N
XLogP3.25
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 53.25
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

2-[[4-(hydroxymethyl)-2-nitrophenoxy]methyl]benzonitrile
CID 43319804
2-[[4-(chloromethyl)-2-nitrophenoxy]methyl]benzonitrile
CID 43319843
2-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile
CID 47214179
1-[4-(2-ethylphenoxy)-3-nitrophenyl]ethanone
CID 9282374
1-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]ethanone
CID 2737280
1-[3-nitro-4-(2-nitrophenoxy)phenyl]ethanone
CID 9279079
4-(3-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile
CID 4606659
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
3-chloro-4-[(2-cyanophenyl)methoxy]benzoic acid
CID 45286796
2-[(4-nitro-2-prop-2-enylphenoxy)methyl]benzonitrile
CID 7631814
4-(4-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile
CID 962092
2-[(3-chloro-4-nitrophenoxy)methyl]benzonitrile
CID 47443114

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetyl-2-nitrophenoxy)methyl]benzonitrile?
The IUPAC name of 2-[(4-acetyl-2-nitrophenoxy)methyl]benzonitrile (CID 122143691) is 2-[(4-acetyl-2-nitrophenoxy)methyl]benzonitrile.
What is the SMILES notation for 2-[(4-acetyl-2-nitrophenoxy)methyl]benzonitrile?
The canonical SMILES for 2-[(4-acetyl-2-nitrophenoxy)methyl]benzonitrile is CC(=O)c1ccc(OCc2ccccc2C#N)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4-acetyl-2-nitrophenoxy)methyl]benzonitrile?
The InChIKey is UNHZFEIYOVZLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-11(19)12-6-7-16(15(8-12)18(20)21)22-10-14-5-3-2-4-13(14)9-17/h2-8H,10H2,1H3.
What are the key properties of 2-[(4-acetyl-2-nitrophenoxy)methyl]benzonitrile?
2-[(4-acetyl-2-nitrophenoxy)methyl]benzonitrile has a molecular weight of 296.28 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetyl-2-nitrophenoxy)methyl]benzonitrile is sourced from PubChem (CID 122143691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).