2-(3-formylphenyl)acetonitrile

C9H7NO — CID 46172894

IUPAC2-(3-formylphenyl)acetonitrile
SMILESN#CCc1cccc(C=O)c1
InChIInChI=1S/C9H7NO/c10-5-4-8-2-1-3-9(6-8)7-11/h1-3,6-7H,4H2
InChIKeyBXYYEALGBJSZNM-UHFFFAOYSA-N
MW145.16 g/mol
LogP1.57
Rot. Bonds2

About 2-(3-formylphenyl)acetonitrile

2-(3-formylphenyl)acetonitrile (PubChem CID 46172894) has the molecular formula C9H7NO and a molecular weight of 145.16 g/mol. Its IUPAC name is 2-(3-formylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-formylphenyl)acetonitrile
PubChem CID46172894
Molecular FormulaC9H7NO
Molecular Weight145.16 g/mol
Exact Mass145.05
IUPAC Name2-(3-formylphenyl)acetonitrile
SMILESN#CCc1cccc(C=O)c1
InChIInChI=1S/C9H7NO/c10-5-4-8-2-1-3-9(6-8)7-11/h1-3,6-7H,4H2
InChIKeyBXYYEALGBJSZNM-UHFFFAOYSA-N
XLogP1.57
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 51.57
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

Benzaldehyde
CID 240
3-Methylbenzaldehyde
CID 12105
4-Cyanobenzaldehyde
CID 66042
3-(Trifluoromethyl)benzaldehyde
CID 67990
3-Phenylbenzaldehyde
CID 121053
Isophthalaldehyde
CID 34777
Benzoylacetonitrile
CID 64799
Phenylglyoxylonitrile
CID 11953
Benzaldehyde, 3,5-dimethyl-
CID 34225
2-Phenacylpropanedinitrile
CID 569469
3-(3-Fluorophenyl)-3-oxopropanenitrile
CID 2758948
4'-Cyanoacetophenone
CID 74044

Frequently Asked Questions

What is the IUPAC name of 2-(3-formylphenyl)acetonitrile?
The IUPAC name of 2-(3-formylphenyl)acetonitrile (CID 46172894) is 2-(3-formylphenyl)acetonitrile.
What is the SMILES notation for 2-(3-formylphenyl)acetonitrile?
The canonical SMILES for 2-(3-formylphenyl)acetonitrile is N#CCc1cccc(C=O)c1.
What is the InChIKey of 2-(3-formylphenyl)acetonitrile?
The InChIKey is BXYYEALGBJSZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO/c10-5-4-8-2-1-3-9(6-8)7-11/h1-3,6-7H,4H2.
What are the key properties of 2-(3-formylphenyl)acetonitrile?
2-(3-formylphenyl)acetonitrile has a molecular weight of 145.16 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-formylphenyl)acetonitrile is sourced from PubChem (CID 46172894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).