2-[4-(4-acetyl-2-nitrophenoxy)phenyl]acetonitrile

C16H12N2O4 — CID 9108631

IUPAC2-[4-(4-acetyl-2-nitrophenoxy)phenyl]acetonitrile
SMILESCC(=O)c1ccc(Oc2ccc(CC#N)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12N2O4/c1-11(19)13-4-7-16(15(10-13)18(20)21)22-14-5-2-12(3-6-14)8-9-17/h2-7,10H,8H2,1H3
InChIKeyZGHJOYLVUZRVNK-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.66
Rot. Bonds5

About 2-[4-(4-acetyl-2-nitrophenoxy)phenyl]acetonitrile

2-[4-(4-acetyl-2-nitrophenoxy)phenyl]acetonitrile (PubChem CID 9108631) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-[4-(4-acetyl-2-nitrophenoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-acetyl-2-nitrophenoxy)phenyl]acetonitrile
PubChem CID9108631
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name2-[4-(4-acetyl-2-nitrophenoxy)phenyl]acetonitrile
SMILESCC(=O)c1ccc(Oc2ccc(CC#N)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12N2O4/c1-11(19)13-4-7-16(15(10-13)18(20)21)22-14-5-2-12(3-6-14)8-9-17/h2-7,10H,8H2,1H3
InChIKeyZGHJOYLVUZRVNK-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
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

1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanone
CID 9213139
4-(4-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile
CID 962092
4-(3-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile
CID 4606659
1-[3-nitro-4-(2-nitrophenoxy)phenyl]ethanone
CID 9279079
1-[4-(3-iodophenoxy)-3-nitrophenyl]ethanone
CID 9112145
1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone
CID 9112488
3-(4-acetyl-2-nitrophenoxy)-N-benzylbenzamide
CID 9112726
1-[4-(4-methoxy-3-nitrophenoxy)phenyl]ethanone
CID 103201761
1-[4-(2-ethylphenoxy)-3-nitrophenyl]ethanone
CID 9282374
2-[4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenoxy]phenyl]acetonitrile
CID 9108698
1-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]ethanone
CID 2737280
2-[(4-acetyl-2-nitrophenoxy)methyl]benzonitrile
CID 122143691

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetyl-2-nitrophenoxy)phenyl]acetonitrile?
The IUPAC name of 2-[4-(4-acetyl-2-nitrophenoxy)phenyl]acetonitrile (CID 9108631) is 2-[4-(4-acetyl-2-nitrophenoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(4-acetyl-2-nitrophenoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(4-acetyl-2-nitrophenoxy)phenyl]acetonitrile is CC(=O)c1ccc(Oc2ccc(CC#N)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(4-acetyl-2-nitrophenoxy)phenyl]acetonitrile?
The InChIKey is ZGHJOYLVUZRVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-11(19)13-4-7-16(15(10-13)18(20)21)22-14-5-2-12(3-6-14)8-9-17/h2-7,10H,8H2,1H3.
What are the key properties of 2-[4-(4-acetyl-2-nitrophenoxy)phenyl]acetonitrile?
2-[4-(4-acetyl-2-nitrophenoxy)phenyl]acetonitrile has a molecular weight of 296.28 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetyl-2-nitrophenoxy)phenyl]acetonitrile is sourced from PubChem (CID 9108631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).