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

C15H21NO2 — CID 113246017

IUPACN-(2-hydroxy-2-methylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCCCC(C)(O)CNC(=O)C1Cc2ccccc21
InChIInChI=1S/C15H21NO2/c1-3-8-15(2,18)10-16-14(17)13-9-11-6-4-5-7-12(11)13/h4-7,13,18H,3,8-10H2,1-2H3,(H,16,17)
InChIKeyJTOCCVBGNVRBDX-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.99
Rot. Bonds5

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

N-(2-hydroxy-2-methylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 113246017) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID113246017
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC NameN-(2-hydroxy-2-methylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCCCC(C)(O)CNC(=O)C1Cc2ccccc21
InChIInChI=1S/C15H21NO2/c1-3-8-15(2,18)10-16-14(17)13-9-11-6-4-5-7-12(11)13/h4-7,13,18H,3,8-10H2,1-2H3,(H,16,17)
InChIKeyJTOCCVBGNVRBDX-UHFFFAOYSA-N
XLogP1.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]-2-ethylbutanoic acid
CID 115429431
N-(2-ethylbutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 115648847
N-[(2R)-2-hydroxypropyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 83032513
N-(2-chloropropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 114296152
N-(2,2-dimethylbutyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 103461461
N-(2-bromo-4,4-dimethylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 107156553
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
N-(1-amino-2-methylpropan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide;hydrochloride
CID 119524742
N-(2,2-dimethoxyethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66395346
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4,4-dimethylpentan-1-one
CID 64982056
N-(4-hydroxybutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 106843816

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of N-(2-hydroxy-2-methylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 113246017) is N-(2-hydroxy-2-methylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for N-(2-hydroxy-2-methylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for N-(2-hydroxy-2-methylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is CCCC(C)(O)CNC(=O)C1Cc2ccccc21.
What is the InChIKey of N-(2-hydroxy-2-methylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is JTOCCVBGNVRBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-8-15(2,18)10-16-14(17)13-9-11-6-4-5-7-12(11)13/h4-7,13,18H,3,8-10H2,1-2H3,(H,16,17).
What are the key properties of N-(2-hydroxy-2-methylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
N-(2-hydroxy-2-methylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 247.34 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 113246017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).