3-acetyl-4-formyl-2-methoxybenzonitrile

C11H9NO3 — CID 171012637

IUPAC3-acetyl-4-formyl-2-methoxybenzonitrile
SMILESCOc1c(C#N)ccc(C=O)c1C(C)=O
InChIInChI=1S/C11H9NO3/c1-7(14)10-9(6-13)4-3-8(5-12)11(10)15-2/h3-4,6H,1-2H3
InChIKeyHHZFISZWBNJULO-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.58
Rot. Bonds3

About 3-acetyl-4-formyl-2-methoxybenzonitrile

3-acetyl-4-formyl-2-methoxybenzonitrile (PubChem CID 171012637) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is 3-acetyl-4-formyl-2-methoxybenzonitrile.

Molecular Properties

Compound Name3-acetyl-4-formyl-2-methoxybenzonitrile
PubChem CID171012637
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name3-acetyl-4-formyl-2-methoxybenzonitrile
SMILESCOc1c(C#N)ccc(C=O)c1C(C)=O
InChIInChI=1S/C11H9NO3/c1-7(14)10-9(6-13)4-3-8(5-12)11(10)15-2/h3-4,6H,1-2H3
InChIKeyHHZFISZWBNJULO-UHFFFAOYSA-N
XLogP1.58
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-formyl-2-methoxybenzonitrile?
The IUPAC name of 3-acetyl-4-formyl-2-methoxybenzonitrile (CID 171012637) is 3-acetyl-4-formyl-2-methoxybenzonitrile.
What is the SMILES notation for 3-acetyl-4-formyl-2-methoxybenzonitrile?
The canonical SMILES for 3-acetyl-4-formyl-2-methoxybenzonitrile is COc1c(C#N)ccc(C=O)c1C(C)=O.
What is the InChIKey of 3-acetyl-4-formyl-2-methoxybenzonitrile?
The InChIKey is HHZFISZWBNJULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c1-7(14)10-9(6-13)4-3-8(5-12)11(10)15-2/h3-4,6H,1-2H3.
What are the key properties of 3-acetyl-4-formyl-2-methoxybenzonitrile?
3-acetyl-4-formyl-2-methoxybenzonitrile has a molecular weight of 203.20 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-formyl-2-methoxybenzonitrile is sourced from PubChem (CID 171012637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).