N-(2,2-dimethoxyethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

C13H17NO3 — CID 66395346

IUPACN-(2,2-dimethoxyethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCOC(CNC(=O)C1Cc2ccccc21)OC
InChIInChI=1S/C13H17NO3/c1-16-12(17-2)8-14-13(15)11-7-9-5-3-4-6-10(9)11/h3-6,11-12H,7-8H2,1-2H3,(H,14,15)
InChIKeyMOYRKBXPWGCUPL-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.06
Rot. Bonds5

About N-(2,2-dimethoxyethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

N-(2,2-dimethoxyethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 66395346) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID66395346
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC NameN-(2,2-dimethoxyethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCOC(CNC(=O)C1Cc2ccccc21)OC
InChIInChI=1S/C13H17NO3/c1-16-12(17-2)8-14-13(15)11-7-9-5-3-4-6-10(9)11/h3-6,11-12H,7-8H2,1-2H3,(H,14,15)
InChIKeyMOYRKBXPWGCUPL-UHFFFAOYSA-N
XLogP1.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloropropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 114296152
N-[(2R)-2-hydroxypropyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 83032513
N-(2-ethylbutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 115648847
N-(2-amino-3-methylbutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66397119
N-(3-amino-2-methylpropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66395688
N-(2-bromo-4,4-dimethylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 107156553
N-[2-(2-hydroxypropylamino)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 104593752
N-(2,2-dimethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61274907
N-(3-chlorobutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 114301657
methyl (7S)-bicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 124511173
N-(2-chloroethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396131
N-(2-amino-2-sulfanylideneethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66394762

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of N-(2,2-dimethoxyethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 66395346) is N-(2,2-dimethoxyethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is COC(CNC(=O)C1Cc2ccccc21)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is MOYRKBXPWGCUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-16-12(17-2)8-14-13(15)11-7-9-5-3-4-6-10(9)11/h3-6,11-12H,7-8H2,1-2H3,(H,14,15).
What are the key properties of N-(2,2-dimethoxyethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
N-(2,2-dimethoxyethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 235.28 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 66395346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).