butyl 2-cyanobenzoate

C12H13NO2 — CID 67812258

IUPACbutyl 2-cyanobenzoate
SMILESCCCCOC(=O)c1ccccc1C#N
InChIInChI=1S/C12H13NO2/c1-2-3-8-15-12(14)11-7-5-4-6-10(11)9-13/h4-7H,2-3,8H2,1H3
InChIKeyVZOMVSGTGYTJQQ-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.52
Rot. Bonds4

About butyl 2-cyanobenzoate

butyl 2-cyanobenzoate (PubChem CID 67812258) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is butyl 2-cyanobenzoate.

Molecular Properties

Compound Namebutyl 2-cyanobenzoate
PubChem CID67812258
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Namebutyl 2-cyanobenzoate
SMILESCCCCOC(=O)c1ccccc1C#N
InChIInChI=1S/C12H13NO2/c1-2-3-8-15-12(14)11-7-5-4-6-10(11)9-13/h4-7H,2-3,8H2,1H3
InChIKeyVZOMVSGTGYTJQQ-UHFFFAOYSA-N
XLogP2.52
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dibutyl benzene-1,2-dicarboxylate
CID 69108201
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
diicosyl benzene-1,2-dicarboxylate
CID 22491819
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868

Frequently Asked Questions

What is the IUPAC name of butyl 2-cyanobenzoate?
The IUPAC name of butyl 2-cyanobenzoate (CID 67812258) is butyl 2-cyanobenzoate.
What is the SMILES notation for butyl 2-cyanobenzoate?
The canonical SMILES for butyl 2-cyanobenzoate is CCCCOC(=O)c1ccccc1C#N.
What is the InChIKey of butyl 2-cyanobenzoate?
The InChIKey is VZOMVSGTGYTJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-2-3-8-15-12(14)11-7-5-4-6-10(11)9-13/h4-7H,2-3,8H2,1H3.
What are the key properties of butyl 2-cyanobenzoate?
butyl 2-cyanobenzoate has a molecular weight of 203.24 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-cyanobenzoate is sourced from PubChem (CID 67812258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).