3-formylbenzonitrile;propanal

C11H11NO2 — CID 174810300

IUPAC3-formylbenzonitrile;propanal
SMILESCCC=O.N#Cc1cccc(C=O)c1
InChIInChI=1S/C8H5NO.C3H6O/c9-5-7-2-1-3-8(4-7)6-10;1-2-3-4/h1-4,6H;3H,2H2,1H3
InChIKeyFIZZRZINRTWRDD-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.97
Rot. Bonds2

About 3-formylbenzonitrile;propanal

3-formylbenzonitrile;propanal (PubChem CID 174810300) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 3-formylbenzonitrile;propanal.

Molecular Properties

Compound Name3-formylbenzonitrile;propanal
PubChem CID174810300
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name3-formylbenzonitrile;propanal
SMILESCCC=O.N#Cc1cccc(C=O)c1
InChIInChI=1S/C8H5NO.C3H6O/c9-5-7-2-1-3-8(4-7)6-10;1-2-3-4/h1-4,6H;3H,2H2,1H3
InChIKeyFIZZRZINRTWRDD-UHFFFAOYSA-N
XLogP1.97
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-but-1-enylbenzonitrile
CID 66844628
3-[2-[3-[2-(3-formylphenyl)ethynyl]phenyl]ethynyl]benzaldehyde
CID 163197805
3-deuteriocarbonylbenzonitrile
CID 11062427
3-ethynylbenzaldehyde
CID 2771644
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
benzene-1,3-dicarbaldehyde;ethane
CID 91375977
3-(4-formyl-2-methylphenoxy)benzonitrile
CID 62121795
3-(2,2-dichloroethenyl)benzonitrile
CID 5324892
4-(3-formylphenoxy)benzonitrile
CID 13238540
methyl 3-(3-formylphenyl)prop-2-ynoate
CID 122242925
3-(4-formylphenoxy)benzonitrile
CID 13238539
3-[(4-formyl-N,2-dimethylanilino)methyl]benzonitrile
CID 62971777

Frequently Asked Questions

What is the IUPAC name of 3-formylbenzonitrile;propanal?
The IUPAC name of 3-formylbenzonitrile;propanal (CID 174810300) is 3-formylbenzonitrile;propanal.
What is the SMILES notation for 3-formylbenzonitrile;propanal?
The canonical SMILES for 3-formylbenzonitrile;propanal is CCC=O.N#Cc1cccc(C=O)c1.
What is the InChIKey of 3-formylbenzonitrile;propanal?
The InChIKey is FIZZRZINRTWRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO.C3H6O/c9-5-7-2-1-3-8(4-7)6-10;1-2-3-4/h1-4,6H;3H,2H2,1H3.
What are the key properties of 3-formylbenzonitrile;propanal?
3-formylbenzonitrile;propanal has a molecular weight of 189.21 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formylbenzonitrile;propanal is sourced from PubChem (CID 174810300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).