3-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]benzonitrile

C16H12N2O4 — CID 7964049

IUPAC3-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]benzonitrile
SMILESCc1ccc(C(=O)COc2cccc(C#N)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12N2O4/c1-11-5-6-13(8-15(11)18(20)21)16(19)10-22-14-4-2-3-12(7-14)9-17/h2-8H,10H2,1H3
InChIKeyBTRPVZDGBFTGRJ-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.04
Rot. Bonds5

About 3-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]benzonitrile

3-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]benzonitrile (PubChem CID 7964049) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 3-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]benzonitrile
PubChem CID7964049
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name3-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]benzonitrile
SMILESCc1ccc(C(=O)COc2cccc(C#N)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12N2O4/c1-11-5-6-13(8-15(11)18(20)21)16(19)10-22-14-4-2-3-12(7-14)9-17/h2-8H,10H2,1H3
InChIKeyBTRPVZDGBFTGRJ-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
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

3-(4-methyl-3-nitrophenoxy)benzonitrile
CID 54059022
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 7694690
3-[2-oxo-2-(2,4,5-trimethylphenyl)ethoxy]benzonitrile
CID 4819726
2-[4-(4-fluorobenzoyl)phenoxy]-1-(4-methyl-3-nitrophenyl)ethanone
CID 7795147
4-[2-(3-nitrophenoxy)acetyl]benzonitrile
CID 60693124
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate
CID 7985964
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 7240055
3-[2-(3-bromophenyl)-2-oxoethoxy]benzonitrile
CID 60624033
2-(3-cyanophenoxy)-N-(4-methyl-2-nitrophenyl)acetamide
CID 4789629
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 9140356
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760397
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]benzonitrile
CID 4819139

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]benzonitrile?
The IUPAC name of 3-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]benzonitrile (CID 7964049) is 3-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 3-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]benzonitrile?
The canonical SMILES for 3-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]benzonitrile is Cc1ccc(C(=O)COc2cccc(C#N)c2)cc1[N+](=O)[O-].
What is the InChIKey of 3-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]benzonitrile?
The InChIKey is BTRPVZDGBFTGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-11-5-6-13(8-15(11)18(20)21)16(19)10-22-14-4-2-3-12(7-14)9-17/h2-8H,10H2,1H3.
What are the key properties of 3-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]benzonitrile?
3-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]benzonitrile has a molecular weight of 296.28 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 7964049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).