5-acetyl-2-formyl-3-methoxybenzonitrile

C11H9NO3 — CID 171013495

IUPAC5-acetyl-2-formyl-3-methoxybenzonitrile
SMILESCOc1cc(C(C)=O)cc(C#N)c1C=O
InChIInChI=1S/C11H9NO3/c1-7(14)8-3-9(5-12)10(6-13)11(4-8)15-2/h3-4,6H,1-2H3
InChIKeyBAUCNESXVSOWNW-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.58
Rot. Bonds3

About 5-acetyl-2-formyl-3-methoxybenzonitrile

5-acetyl-2-formyl-3-methoxybenzonitrile (PubChem CID 171013495) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is 5-acetyl-2-formyl-3-methoxybenzonitrile.

Molecular Properties

Compound Name5-acetyl-2-formyl-3-methoxybenzonitrile
PubChem CID171013495
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name5-acetyl-2-formyl-3-methoxybenzonitrile
SMILESCOc1cc(C(C)=O)cc(C#N)c1C=O
InChIInChI=1S/C11H9NO3/c1-7(14)8-3-9(5-12)10(6-13)11(4-8)15-2/h3-4,6H,1-2H3
InChIKeyBAUCNESXVSOWNW-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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Related Compounds

5-(2-chloroacetyl)-2-formyl-3-methoxybenzonitrile
CID 171016520
5-acetyl-3-bromo-2-formylbenzonitrile
CID 171010134
5-acetyl-3-methoxy-2-nitrobenzonitrile
CID 131302594
2-formyl-3-methoxybenzonitrile
CID 122401577
4-acetyl-2-fluoro-6-methoxybenzonitrile
CID 131590815
1-(3,5-dimethoxy-4-methylphenyl)ethanone
CID 20697318
5-acetyl-3-bromo-2-methoxybenzonitrile
CID 171005539
3-cyano-2-formyl-6-methoxybenzamide
CID 171013227
3-cyano-2-formyl-5-methoxybenzamide
CID 171013166
(E)-3-(5-cyano-2-formyl-3-methoxyphenyl)prop-2-enoic acid
CID 171014054
1-formyl-6,7-dimethoxynaphthalene-2-carbonitrile
CID 130385244
4-acetyl-3-formyl-5-methoxybenzonitrile
CID 171012843

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-formyl-3-methoxybenzonitrile?
The IUPAC name of 5-acetyl-2-formyl-3-methoxybenzonitrile (CID 171013495) is 5-acetyl-2-formyl-3-methoxybenzonitrile.
What is the SMILES notation for 5-acetyl-2-formyl-3-methoxybenzonitrile?
The canonical SMILES for 5-acetyl-2-formyl-3-methoxybenzonitrile is COc1cc(C(C)=O)cc(C#N)c1C=O.
What is the InChIKey of 5-acetyl-2-formyl-3-methoxybenzonitrile?
The InChIKey is BAUCNESXVSOWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c1-7(14)8-3-9(5-12)10(6-13)11(4-8)15-2/h3-4,6H,1-2H3.
What are the key properties of 5-acetyl-2-formyl-3-methoxybenzonitrile?
5-acetyl-2-formyl-3-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 5-acetyl-2-formyl-3-methoxybenzonitrile is sourced from PubChem (CID 171013495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).