N-(2-cyanocyclopenten-1-yl)-3,4,5-trimethoxybenzamide

C16H18N2O4 — CID 5295565

IUPACN-(2-cyanocyclopenten-1-yl)-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC2=C(C#N)CCC2)cc(OC)c1OC
InChIInChI=1S/C16H18N2O4/c1-20-13-7-11(8-14(21-2)15(13)22-3)16(19)18-12-6-4-5-10(12)9-17/h7-8H,4-6H2,1-3H3,(H,18,19)
InChIKeyNFJATROCONZQDE-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.40
Rot. Bonds5

About N-(2-cyanocyclopenten-1-yl)-3,4,5-trimethoxybenzamide

N-(2-cyanocyclopenten-1-yl)-3,4,5-trimethoxybenzamide (PubChem CID 5295565) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is N-(2-cyanocyclopenten-1-yl)-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-(2-cyanocyclopenten-1-yl)-3,4,5-trimethoxybenzamide
PubChem CID5295565
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC NameN-(2-cyanocyclopenten-1-yl)-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC2=C(C#N)CCC2)cc(OC)c1OC
InChIInChI=1S/C16H18N2O4/c1-20-13-7-11(8-14(21-2)15(13)22-3)16(19)18-12-6-4-5-10(12)9-17/h7-8H,4-6H2,1-3H3,(H,18,19)
InChIKeyNFJATROCONZQDE-UHFFFAOYSA-N
XLogP2.40
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanocyclopenten-1-yl)-3,4,5-trimethoxybenzamide?
The IUPAC name of N-(2-cyanocyclopenten-1-yl)-3,4,5-trimethoxybenzamide (CID 5295565) is N-(2-cyanocyclopenten-1-yl)-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-(2-cyanocyclopenten-1-yl)-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-(2-cyanocyclopenten-1-yl)-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC2=C(C#N)CCC2)cc(OC)c1OC.
What is the InChIKey of N-(2-cyanocyclopenten-1-yl)-3,4,5-trimethoxybenzamide?
The InChIKey is NFJATROCONZQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-20-13-7-11(8-14(21-2)15(13)22-3)16(19)18-12-6-4-5-10(12)9-17/h7-8H,4-6H2,1-3H3,(H,18,19).
What are the key properties of N-(2-cyanocyclopenten-1-yl)-3,4,5-trimethoxybenzamide?
N-(2-cyanocyclopenten-1-yl)-3,4,5-trimethoxybenzamide has a molecular weight of 302.33 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanocyclopenten-1-yl)-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 5295565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).