2-acetyl-3-amino-5-phenylmethoxybenzonitrile

C16H14N2O2 — CID 91863661

IUPAC2-acetyl-3-amino-5-phenylmethoxybenzonitrile
SMILESCC(=O)c1c(N)cc(OCc2ccccc2)cc1C#N
InChIInChI=1S/C16H14N2O2/c1-11(19)16-13(9-17)7-14(8-15(16)18)20-10-12-5-3-2-4-6-12/h2-8H,10,18H2,1H3
InChIKeyJAVVIRROLWFZHP-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.92
Rot. Bonds4

About 2-acetyl-3-amino-5-phenylmethoxybenzonitrile

2-acetyl-3-amino-5-phenylmethoxybenzonitrile (PubChem CID 91863661) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-acetyl-3-amino-5-phenylmethoxybenzonitrile.

Molecular Properties

Compound Name2-acetyl-3-amino-5-phenylmethoxybenzonitrile
PubChem CID91863661
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name2-acetyl-3-amino-5-phenylmethoxybenzonitrile
SMILESCC(=O)c1c(N)cc(OCc2ccccc2)cc1C#N
InChIInChI=1S/C16H14N2O2/c1-11(19)16-13(9-17)7-14(8-15(16)18)20-10-12-5-3-2-4-6-12/h2-8H,10,18H2,1H3
InChIKeyJAVVIRROLWFZHP-UHFFFAOYSA-N
XLogP2.92
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(3-methyl-5-phenylmethoxyphenyl)ethanone
CID 67988335
7-cyano-2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylic acid
CID 163379743
1-(2-fluoro-6-hydroxy-4-phenylmethoxyphenyl)ethanone
CID 91863185
1-(2-hydroxy-6-iodo-4-phenylmethoxyphenyl)ethanone
CID 91863188
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
1-(2-bromo-6-iodo-4-phenylmethoxyphenyl)ethanone
CID 91863489
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
benzyl 2,3-diamino-5-phenylmethoxybenzoate
CID 66940596
3,5-bis(phenylmethoxy)benzoate
CID 6986896
ethyl 2-(2-cyano-5-phenylmethoxyphenoxy)acetate
CID 54227701
2-acetyl-5-[(3-nitrophenyl)methoxy]benzonitrile
CID 91863696
2-(2-cyano-5-phenylmethoxyphenoxy)acetic acid
CID 70080910

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-amino-5-phenylmethoxybenzonitrile?
The IUPAC name of 2-acetyl-3-amino-5-phenylmethoxybenzonitrile (CID 91863661) is 2-acetyl-3-amino-5-phenylmethoxybenzonitrile.
What is the SMILES notation for 2-acetyl-3-amino-5-phenylmethoxybenzonitrile?
The canonical SMILES for 2-acetyl-3-amino-5-phenylmethoxybenzonitrile is CC(=O)c1c(N)cc(OCc2ccccc2)cc1C#N.
What is the InChIKey of 2-acetyl-3-amino-5-phenylmethoxybenzonitrile?
The InChIKey is JAVVIRROLWFZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-11(19)16-13(9-17)7-14(8-15(16)18)20-10-12-5-3-2-4-6-12/h2-8H,10,18H2,1H3.
What are the key properties of 2-acetyl-3-amino-5-phenylmethoxybenzonitrile?
2-acetyl-3-amino-5-phenylmethoxybenzonitrile has a molecular weight of 266.30 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-amino-5-phenylmethoxybenzonitrile is sourced from PubChem (CID 91863661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).