4-formylbenzonitrile;methane

C9H9NO — CID 143070509

IUPAC4-formylbenzonitrile;methane
SMILESC.N#Cc1ccc(C=O)cc1
InChIInChI=1S/C8H5NO.CH4/c9-5-7-1-3-8(6-10)4-2-7;/h1-4,6H;1H4
InChIKeyXMEBESSMSLGHBV-UHFFFAOYSA-N
MW147.18 g/mol
LogP2.01
Rot. Bonds1

About 4-formylbenzonitrile;methane

4-formylbenzonitrile;methane (PubChem CID 143070509) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 4-formylbenzonitrile;methane.

Molecular Properties

Compound Name4-formylbenzonitrile;methane
PubChem CID143070509
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name4-formylbenzonitrile;methane
SMILESC.N#Cc1ccc(C=O)cc1
InChIInChI=1S/C8H5NO.CH4/c9-5-7-1-3-8(6-10)4-2-7;/h1-4,6H;1H4
InChIKeyXMEBESSMSLGHBV-UHFFFAOYSA-N
XLogP2.01
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 52.01
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 4-formylbenzonitrile;methane?
The IUPAC name of 4-formylbenzonitrile;methane (CID 143070509) is 4-formylbenzonitrile;methane.
What is the SMILES notation for 4-formylbenzonitrile;methane?
The canonical SMILES for 4-formylbenzonitrile;methane is C.N#Cc1ccc(C=O)cc1.
What is the InChIKey of 4-formylbenzonitrile;methane?
The InChIKey is XMEBESSMSLGHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO.CH4/c9-5-7-1-3-8(6-10)4-2-7;/h1-4,6H;1H4.
What are the key properties of 4-formylbenzonitrile;methane?
4-formylbenzonitrile;methane has a molecular weight of 147.18 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formylbenzonitrile;methane is sourced from PubChem (CID 143070509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).