N-(6-chlorohexyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

C15H20ClNO — CID 107847144

IUPACN-(6-chlorohexyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESO=C(NCCCCCCCl)C1Cc2ccccc21
InChIInChI=1S/C15H20ClNO/c16-9-5-1-2-6-10-17-15(18)14-11-12-7-3-4-8-13(12)14/h3-4,7-8,14H,1-2,5-6,9-11H2,(H,17,18)
InChIKeyNIKFBGSITNLVTH-UHFFFAOYSA-N
MW265.78 g/mol
LogP3.24
Rot. Bonds7

About N-(6-chlorohexyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

N-(6-chlorohexyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 107847144) has the molecular formula C15H20ClNO and a molecular weight of 265.78 g/mol. Its IUPAC name is N-(6-chlorohexyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound NameN-(6-chlorohexyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID107847144
Molecular FormulaC15H20ClNO
Molecular Weight265.78 g/mol
Exact Mass265.12
IUPAC NameN-(6-chlorohexyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESO=C(NCCCCCCCl)C1Cc2ccccc21
InChIInChI=1S/C15H20ClNO/c16-9-5-1-2-6-10-17-15(18)14-11-12-7-3-4-8-13(12)14/h3-4,7-8,14H,1-2,5-6,9-11H2,(H,17,18)
InChIKeyNIKFBGSITNLVTH-UHFFFAOYSA-N
XLogP3.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.78
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396131
N-(4-hydroxybutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 106843816
N-(3-chlorobutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 114301657
N-(3-amino-3-sulfanylidenepropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396706
N-(4-chlorobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106845501
N-[[1-(2-chloroethyl)cyclopropyl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 114757939
N-(2-chloropropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 114296152
N-(5-hydroxypentyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 107318401
N-[2-(4-aminophenoxy)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66397239
N-(2-amino-2-sulfanylideneethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66394762
N-[2-(2-hydroxypropylamino)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 104593752
N-[(2R)-2-hydroxypropyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 83032513

Frequently Asked Questions

What is the IUPAC name of N-(6-chlorohexyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of N-(6-chlorohexyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 107847144) is N-(6-chlorohexyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for N-(6-chlorohexyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for N-(6-chlorohexyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is O=C(NCCCCCCCl)C1Cc2ccccc21.
What is the InChIKey of N-(6-chlorohexyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is NIKFBGSITNLVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO/c16-9-5-1-2-6-10-17-15(18)14-11-12-7-3-4-8-13(12)14/h3-4,7-8,14H,1-2,5-6,9-11H2,(H,17,18).
What are the key properties of N-(6-chlorohexyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
N-(6-chlorohexyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 265.78 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chlorohexyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 107847144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).