ethyl 3-cyano-2-(3-cyanopropyl)benzoate

C14H14N2O2 — CID 102168592

IUPACethyl 3-cyano-2-(3-cyanopropyl)benzoate
SMILESCCOC(=O)c1cccc(C#N)c1CCCC#N
InChIInChI=1S/C14H14N2O2/c1-2-18-14(17)13-8-5-6-11(10-16)12(13)7-3-4-9-15/h5-6,8H,2-4,7H2,1H3
InChIKeyUPANSRNQULXTJN-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.58
Rot. Bonds5

About ethyl 3-cyano-2-(3-cyanopropyl)benzoate

ethyl 3-cyano-2-(3-cyanopropyl)benzoate (PubChem CID 102168592) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is ethyl 3-cyano-2-(3-cyanopropyl)benzoate.

Molecular Properties

Compound Nameethyl 3-cyano-2-(3-cyanopropyl)benzoate
PubChem CID102168592
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Nameethyl 3-cyano-2-(3-cyanopropyl)benzoate
SMILESCCOC(=O)c1cccc(C#N)c1CCCC#N
InChIInChI=1S/C14H14N2O2/c1-2-18-14(17)13-8-5-6-11(10-16)12(13)7-3-4-9-15/h5-6,8H,2-4,7H2,1H3
InChIKeyUPANSRNQULXTJN-UHFFFAOYSA-N
XLogP2.58
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-bromo-2-oxopropyl)-3-cyanobenzoate
CID 134643098
ethyl 2-(2-cyanoethyl)-3-nitrobenzoate
CID 134642501
ethyl 2-(2-bromopropanoyl)-3-cyanobenzoate
CID 134641780
2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate
CID 91882348
ethyl 3-(2-cyanoethyl)-2-formylbenzoate
CID 134642027
ethyl 3-(2-cyanoethyl)-2-iodobenzoate
CID 134643825
ethyl 2-amino-6-cyanobenzoate
CID 91873808
3-(2-cyanoethyl)-2-ethoxycarbonylbenzoic acid
CID 134642474
ethyl 3-(2-chloropropanoyl)-2-(cyanomethyl)benzoate
CID 134640787
ethyl 2-(3-bromopropyl)-6-cyanobenzoate
CID 134643074
ethyl 7-cyano-1-benzofuran-3-carboxylate
CID 169234926
ethyl 3-bromo-4-cyano-2-ethylbenzoate
CID 134650254

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-(3-cyanopropyl)benzoate?
The IUPAC name of ethyl 3-cyano-2-(3-cyanopropyl)benzoate (CID 102168592) is ethyl 3-cyano-2-(3-cyanopropyl)benzoate.
What is the SMILES notation for ethyl 3-cyano-2-(3-cyanopropyl)benzoate?
The canonical SMILES for ethyl 3-cyano-2-(3-cyanopropyl)benzoate is CCOC(=O)c1cccc(C#N)c1CCCC#N.
What is the InChIKey of ethyl 3-cyano-2-(3-cyanopropyl)benzoate?
The InChIKey is UPANSRNQULXTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-2-18-14(17)13-8-5-6-11(10-16)12(13)7-3-4-9-15/h5-6,8H,2-4,7H2,1H3.
What are the key properties of ethyl 3-cyano-2-(3-cyanopropyl)benzoate?
ethyl 3-cyano-2-(3-cyanopropyl)benzoate has a molecular weight of 242.28 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-(3-cyanopropyl)benzoate is sourced from PubChem (CID 102168592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).