4-acetyl-3-methoxybenzonitrile

C10H9NO2 — CID 70047109

IUPAC4-acetyl-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1C(C)=O
InChIInChI=1S/C10H9NO2/c1-7(12)9-4-3-8(6-11)5-10(9)13-2/h3-5H,1-2H3
InChIKeyPUAYBCFNCMTGIV-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.77
Rot. Bonds2

About 4-acetyl-3-methoxybenzonitrile

4-acetyl-3-methoxybenzonitrile (PubChem CID 70047109) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 4-acetyl-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-acetyl-3-methoxybenzonitrile
PubChem CID70047109
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name4-acetyl-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1C(C)=O
InChIInChI=1S/C10H9NO2/c1-7(12)9-4-3-8(6-11)5-10(9)13-2/h3-5H,1-2H3
InChIKeyPUAYBCFNCMTGIV-UHFFFAOYSA-N
XLogP1.77
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(E)-but-2-en-2-yl]-3-methoxybenzonitrile
CID 153372839
methyl 4-[2-(4-cyanophenyl)ethynyl]-2-methoxybenzoate
CID 171396466
3-acetyl-4-iodo-5-methoxybenzonitrile
CID 171025299
4-acetyl-3-but-3-ynoxybenzonitrile
CID 106795028
4-[(2-acetyl-5-methoxyphenoxy)methyl]benzonitrile
CID 12813703
4-(3-acetyl-4-aminoanilino)-3-methoxybenzonitrile
CID 104847862
3-acetyl-5-methoxy-4-nitrobenzonitrile
CID 131302572
3-methoxy-4-(3-oxobutyl)benzonitrile
CID 139369658
methyl 4-cyano-2-methoxybenzoate;methyl 4-(N'-hydroxycarbamimidoyl)-2-methoxybenzoate
CID 160553663
3-acetyl-4-methylbenzonitrile;ethane
CID 166111749
4-acetyl-3-(aminomethyl)benzonitrile
CID 118351931
4-acetyl-3-[2-(2-methoxyphenyl)propylamino]benzonitrile
CID 133457407

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-methoxybenzonitrile?
The IUPAC name of 4-acetyl-3-methoxybenzonitrile (CID 70047109) is 4-acetyl-3-methoxybenzonitrile.
What is the SMILES notation for 4-acetyl-3-methoxybenzonitrile?
The canonical SMILES for 4-acetyl-3-methoxybenzonitrile is COc1cc(C#N)ccc1C(C)=O.
What is the InChIKey of 4-acetyl-3-methoxybenzonitrile?
The InChIKey is PUAYBCFNCMTGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-7(12)9-4-3-8(6-11)5-10(9)13-2/h3-5H,1-2H3.
What are the key properties of 4-acetyl-3-methoxybenzonitrile?
4-acetyl-3-methoxybenzonitrile has a molecular weight of 175.19 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-methoxybenzonitrile is sourced from PubChem (CID 70047109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).