3-[(E)-but-1-enyl]-4-formylbenzonitrile

C12H11NO — CID 145008151

IUPAC3-[(E)-but-1-enyl]-4-formylbenzonitrile
SMILESCC/C=C/c1cc(C#N)ccc1C=O
InChIInChI=1S/C12H11NO/c1-2-3-4-11-7-10(8-13)5-6-12(11)9-14/h3-7,9H,2H2,1H3/b4-3+
InChIKeyNDVJXGTUMDTGBD-ONEGZZNKSA-N
MW185.23 g/mol
LogP2.79
Rot. Bonds3

About 3-[(E)-but-1-enyl]-4-formylbenzonitrile

3-[(E)-but-1-enyl]-4-formylbenzonitrile (PubChem CID 145008151) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 3-[(E)-but-1-enyl]-4-formylbenzonitrile.

Molecular Properties

Compound Name3-[(E)-but-1-enyl]-4-formylbenzonitrile
PubChem CID145008151
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name3-[(E)-but-1-enyl]-4-formylbenzonitrile
SMILESCC/C=C/c1cc(C#N)ccc1C=O
InChIInChI=1S/C12H11NO/c1-2-3-4-11-7-10(8-13)5-6-12(11)9-14/h3-7,9H,2H2,1H3/b4-3+
InChIKeyNDVJXGTUMDTGBD-ONEGZZNKSA-N
XLogP2.79
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-but-1-enyl]-1-methylindole-5-carbonitrile
CID 46211681
3-formyl-4-hydroxybenzonitrile
CID 11789350
3-bromo-4-formylbenzonitrile
CID 20510518
3-but-1-enylbenzonitrile
CID 66844628
1-ethyl-3-formylindole-5-carbonitrile
CID 53415945
4-(3-aminoprop-1-enyl)-3-chlorobenzonitrile
CID 169463560
3-formyl-4-(2-methylpropoxy)benzonitrile
CID 66553606
4-(5-fluoro-2-formylphenyl)but-3-enenitrile
CID 170799544
5-cyano-2-formylbenzoic acid
CID 130827836
4-ethoxy-3,5-diformylbenzonitrile
CID 171031042
6-[(E)-but-1-enyl]pyridine-3-carbonitrile
CID 154695168
3-nitro-4-(4-oxobut-1-enyl)benzonitrile
CID 170482454

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-1-enyl]-4-formylbenzonitrile?
The IUPAC name of 3-[(E)-but-1-enyl]-4-formylbenzonitrile (CID 145008151) is 3-[(E)-but-1-enyl]-4-formylbenzonitrile.
What is the SMILES notation for 3-[(E)-but-1-enyl]-4-formylbenzonitrile?
The canonical SMILES for 3-[(E)-but-1-enyl]-4-formylbenzonitrile is CC/C=C/c1cc(C#N)ccc1C=O.
What is the InChIKey of 3-[(E)-but-1-enyl]-4-formylbenzonitrile?
The InChIKey is NDVJXGTUMDTGBD-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H11NO/c1-2-3-4-11-7-10(8-13)5-6-12(11)9-14/h3-7,9H,2H2,1H3/b4-3+.
What are the key properties of 3-[(E)-but-1-enyl]-4-formylbenzonitrile?
3-[(E)-but-1-enyl]-4-formylbenzonitrile has a molecular weight of 185.23 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-1-enyl]-4-formylbenzonitrile is sourced from PubChem (CID 145008151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).