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

C11H12ClNO — CID 66396131

IUPACN-(2-chloroethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESO=C(NCCCl)C1Cc2ccccc21
InChIInChI=1S/C11H12ClNO/c12-5-6-13-11(14)10-7-8-3-1-2-4-9(8)10/h1-4,10H,5-7H2,(H,13,14)
InChIKeySGCDROLFCYQHPT-UHFFFAOYSA-N
MW209.68 g/mol
LogP1.68
Rot. Bonds3

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

N-(2-chloroethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 66396131) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is N-(2-chloroethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID66396131
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC NameN-(2-chloroethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESO=C(NCCCl)C1Cc2ccccc21
InChIInChI=1S/C11H12ClNO/c12-5-6-13-11(14)10-7-8-3-1-2-4-9(8)10/h1-4,10H,5-7H2,(H,13,14)
InChIKeySGCDROLFCYQHPT-UHFFFAOYSA-N
XLogP1.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(6-chlorohexyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 107847144
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-[[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-(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
N-(2-ethylbutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 115648847
N-[2-(4-aminophenoxy)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66397239
N-[(4-hydroxycyclohexyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 106122427

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of N-(2-chloroethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 66396131) is N-(2-chloroethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for N-(2-chloroethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is O=C(NCCCl)C1Cc2ccccc21.
What is the InChIKey of N-(2-chloroethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is SGCDROLFCYQHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO/c12-5-6-13-11(14)10-7-8-3-1-2-4-9(8)10/h1-4,10H,5-7H2,(H,13,14).
What are the key properties of N-(2-chloroethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
N-(2-chloroethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 209.68 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 66396131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).