cyano 2-methyl-4-propan-2-ylbenzoate

C12H13NO2 — CID 175893881

IUPACcyano 2-methyl-4-propan-2-ylbenzoate
SMILESCc1cc(C(C)C)ccc1C(=O)OC#N
InChIInChI=1S/C12H13NO2/c1-8(2)10-4-5-11(9(3)6-10)12(14)15-7-13/h4-6,8H,1-3H3
InChIKeyQMSKUXXMDNDAKP-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.76
Rot. Bonds2

About cyano 2-methyl-4-propan-2-ylbenzoate

cyano 2-methyl-4-propan-2-ylbenzoate (PubChem CID 175893881) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is cyano 2-methyl-4-propan-2-ylbenzoate.

Molecular Properties

Compound Namecyano 2-methyl-4-propan-2-ylbenzoate
PubChem CID175893881
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Namecyano 2-methyl-4-propan-2-ylbenzoate
SMILESCc1cc(C(C)C)ccc1C(=O)OC#N
InChIInChI=1S/C12H13NO2/c1-8(2)10-4-5-11(9(3)6-10)12(14)15-7-13/h4-6,8H,1-3H3
InChIKeyQMSKUXXMDNDAKP-UHFFFAOYSA-N
XLogP2.76
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyano 2-methyl-4-propan-2-ylbenzoate?
The IUPAC name of cyano 2-methyl-4-propan-2-ylbenzoate (CID 175893881) is cyano 2-methyl-4-propan-2-ylbenzoate.
What is the SMILES notation for cyano 2-methyl-4-propan-2-ylbenzoate?
The canonical SMILES for cyano 2-methyl-4-propan-2-ylbenzoate is Cc1cc(C(C)C)ccc1C(=O)OC#N.
What is the InChIKey of cyano 2-methyl-4-propan-2-ylbenzoate?
The InChIKey is QMSKUXXMDNDAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-8(2)10-4-5-11(9(3)6-10)12(14)15-7-13/h4-6,8H,1-3H3.
What are the key properties of cyano 2-methyl-4-propan-2-ylbenzoate?
cyano 2-methyl-4-propan-2-ylbenzoate has a molecular weight of 203.24 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyano 2-methyl-4-propan-2-ylbenzoate is sourced from PubChem (CID 175893881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).