ethane;2-(3-formyl-5-methylphenyl)acetonitrile

C12H15NO — CID 144685496

IUPACethane;2-(3-formyl-5-methylphenyl)acetonitrile
SMILESCC.Cc1cc(C=O)cc(CC#N)c1
InChIInChI=1S/C10H9NO.C2H6/c1-8-4-9(2-3-11)6-10(5-8)7-12;1-2/h4-7H,2H2,1H3;1-2H3
InChIKeyYMXLPCKYJJXDSN-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.90
Rot. Bonds2

About ethane;2-(3-formyl-5-methylphenyl)acetonitrile

ethane;2-(3-formyl-5-methylphenyl)acetonitrile (PubChem CID 144685496) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is ethane;2-(3-formyl-5-methylphenyl)acetonitrile.

Molecular Properties

Compound Nameethane;2-(3-formyl-5-methylphenyl)acetonitrile
PubChem CID144685496
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Nameethane;2-(3-formyl-5-methylphenyl)acetonitrile
SMILESCC.Cc1cc(C=O)cc(CC#N)c1
InChIInChI=1S/C10H9NO.C2H6/c1-8-4-9(2-3-11)6-10(5-8)7-12;1-2/h4-7H,2H2,1H3;1-2H3
InChIKeyYMXLPCKYJJXDSN-UHFFFAOYSA-N
XLogP2.90
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.90
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 ethane;2-(3-formyl-5-methylphenyl)acetonitrile?
The IUPAC name of ethane;2-(3-formyl-5-methylphenyl)acetonitrile (CID 144685496) is ethane;2-(3-formyl-5-methylphenyl)acetonitrile.
What is the SMILES notation for ethane;2-(3-formyl-5-methylphenyl)acetonitrile?
The canonical SMILES for ethane;2-(3-formyl-5-methylphenyl)acetonitrile is CC.Cc1cc(C=O)cc(CC#N)c1.
What is the InChIKey of ethane;2-(3-formyl-5-methylphenyl)acetonitrile?
The InChIKey is YMXLPCKYJJXDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO.C2H6/c1-8-4-9(2-3-11)6-10(5-8)7-12;1-2/h4-7H,2H2,1H3;1-2H3.
What are the key properties of ethane;2-(3-formyl-5-methylphenyl)acetonitrile?
ethane;2-(3-formyl-5-methylphenyl)acetonitrile has a molecular weight of 189.26 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(3-formyl-5-methylphenyl)acetonitrile is sourced from PubChem (CID 144685496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).