3-formyl-5-methylbenzonitrile

C9H7NO — CID 45083562

IUPAC3-formyl-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(C=O)c1
InChIInChI=1S/C9H7NO/c1-7-2-8(5-10)4-9(3-7)6-11/h2-4,6H,1H3
InChIKeyORNNFNSJJZSQCV-UHFFFAOYSA-N
MW145.16 g/mol
LogP1.68
Rot. Bonds1

About 3-formyl-5-methylbenzonitrile

3-formyl-5-methylbenzonitrile (PubChem CID 45083562) has the molecular formula C9H7NO and a molecular weight of 145.16 g/mol. Its IUPAC name is 3-formyl-5-methylbenzonitrile.

Molecular Properties

Compound Name3-formyl-5-methylbenzonitrile
PubChem CID45083562
Molecular FormulaC9H7NO
Molecular Weight145.16 g/mol
Exact Mass145.05
IUPAC Name3-formyl-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(C=O)c1
InChIInChI=1S/C9H7NO/c1-7-2-8(5-10)4-9(3-7)6-11/h2-4,6H,1H3
InChIKeyORNNFNSJJZSQCV-UHFFFAOYSA-N
XLogP1.68
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-formyl-5-methylbenzonitrile?
The IUPAC name of 3-formyl-5-methylbenzonitrile (CID 45083562) is 3-formyl-5-methylbenzonitrile.
What is the SMILES notation for 3-formyl-5-methylbenzonitrile?
The canonical SMILES for 3-formyl-5-methylbenzonitrile is Cc1cc(C#N)cc(C=O)c1.
What is the InChIKey of 3-formyl-5-methylbenzonitrile?
The InChIKey is ORNNFNSJJZSQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO/c1-7-2-8(5-10)4-9(3-7)6-11/h2-4,6H,1H3.
What are the key properties of 3-formyl-5-methylbenzonitrile?
3-formyl-5-methylbenzonitrile has a molecular weight of 145.16 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-5-methylbenzonitrile is sourced from PubChem (CID 45083562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).