2-acetyl-5-[(3-nitrophenyl)methoxy]benzonitrile

C16H12N2O4 — CID 91863696

IUPAC2-acetyl-5-[(3-nitrophenyl)methoxy]benzonitrile
SMILESCC(=O)c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1C#N
InChIInChI=1S/C16H12N2O4/c1-11(19)16-6-5-15(8-13(16)9-17)22-10-12-3-2-4-14(7-12)18(20)21/h2-8H,10H2,1H3
InChIKeyGUQZHLKVNFQITL-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.25
Rot. Bonds5

About 2-acetyl-5-[(3-nitrophenyl)methoxy]benzonitrile

2-acetyl-5-[(3-nitrophenyl)methoxy]benzonitrile (PubChem CID 91863696) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-acetyl-5-[(3-nitrophenyl)methoxy]benzonitrile.

Molecular Properties

Compound Name2-acetyl-5-[(3-nitrophenyl)methoxy]benzonitrile
PubChem CID91863696
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name2-acetyl-5-[(3-nitrophenyl)methoxy]benzonitrile
SMILESCC(=O)c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1C#N
InChIInChI=1S/C16H12N2O4/c1-11(19)16-6-5-15(8-13(16)9-17)22-10-12-3-2-4-14(7-12)18(20)21/h2-8H,10H2,1H3
InChIKeyGUQZHLKVNFQITL-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

methyl 2-acetyl-5-[(3-nitrophenyl)methoxy]benzoate
CID 91864085
1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 24695698
2-fluoro-4-[(3-nitrophenyl)methoxy]benzonitrile
CID 78952676
ethyl 3-[(4-acetyl-3-cyanophenoxy)methyl]benzoate
CID 91863706
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 26054490
1-[4-[(3-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone
CID 91863307
1-ethyl-3-[(3-nitrophenyl)methoxy]benzene
CID 60627241
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
3-[(3-nitrophenoxy)methyl]benzoic acid
CID 14974400
3-methoxy-2-[(3-nitrophenyl)methoxy]benzonitrile
CID 2973917
1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene
CID 894550

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-[(3-nitrophenyl)methoxy]benzonitrile?
The IUPAC name of 2-acetyl-5-[(3-nitrophenyl)methoxy]benzonitrile (CID 91863696) is 2-acetyl-5-[(3-nitrophenyl)methoxy]benzonitrile.
What is the SMILES notation for 2-acetyl-5-[(3-nitrophenyl)methoxy]benzonitrile?
The canonical SMILES for 2-acetyl-5-[(3-nitrophenyl)methoxy]benzonitrile is CC(=O)c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1C#N.
What is the InChIKey of 2-acetyl-5-[(3-nitrophenyl)methoxy]benzonitrile?
The InChIKey is GUQZHLKVNFQITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-11(19)16-6-5-15(8-13(16)9-17)22-10-12-3-2-4-14(7-12)18(20)21/h2-8H,10H2,1H3.
What are the key properties of 2-acetyl-5-[(3-nitrophenyl)methoxy]benzonitrile?
2-acetyl-5-[(3-nitrophenyl)methoxy]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-acetyl-5-[(3-nitrophenyl)methoxy]benzonitrile is sourced from PubChem (CID 91863696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).