N-(2-bromo-5-methylphenyl)-1-cyanocyclobutane-1-carboxamide

C13H13BrN2O — CID 82706072

IUPACN-(2-bromo-5-methylphenyl)-1-cyanocyclobutane-1-carboxamide
SMILESCc1ccc(Br)c(NC(=O)C2(C#N)CCC2)c1
InChIInChI=1S/C13H13BrN2O/c1-9-3-4-10(14)11(7-9)16-12(17)13(8-15)5-2-6-13/h3-4,7H,2,5-6H2,1H3,(H,16,17)
InChIKeyYNXQUSZFMGVMPL-UHFFFAOYSA-N
MW293.16 g/mol
LogP3.39
Rot. Bonds2

About N-(2-bromo-5-methylphenyl)-1-cyanocyclobutane-1-carboxamide

N-(2-bromo-5-methylphenyl)-1-cyanocyclobutane-1-carboxamide (PubChem CID 82706072) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is N-(2-bromo-5-methylphenyl)-1-cyanocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-5-methylphenyl)-1-cyanocyclobutane-1-carboxamide
PubChem CID82706072
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC NameN-(2-bromo-5-methylphenyl)-1-cyanocyclobutane-1-carboxamide
SMILESCc1ccc(Br)c(NC(=O)C2(C#N)CCC2)c1
InChIInChI=1S/C13H13BrN2O/c1-9-3-4-10(14)11(7-9)16-12(17)13(8-15)5-2-6-13/h3-4,7H,2,5-6H2,1H3,(H,16,17)
InChIKeyYNXQUSZFMGVMPL-UHFFFAOYSA-N
XLogP3.39
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyano-N-(2,5-dimethylphenyl)cyclopentane-1-carboxamide
CID 51246024
N-(2-bromo-5-fluorophenyl)-1-cyanocyclopropane-1-carboxamide
CID 107625940
1-amino-N-(2-bromo-5-methylphenyl)cyclopentane-1-carboxamide
CID 82757304
1-(aminomethyl)-N-(2-bromo-5-methylphenyl)cyclobutane-1-carboxamide
CID 82756642
N-(4-bromo-2-methylphenyl)-1-cyanocyclopentane-1-carboxamide
CID 51224336
N-(2-bromo-5-chloro-4-methylphenyl)-1-cyanocycloheptane-1-carboxamide
CID 104723753
1-cyano-N-(2-methylphenyl)cyclobutane-1-carboxamide
CID 78994720
N-(4-bromo-2,6-dimethylphenyl)-1-cyanocyclobutane-1-carboxamide
CID 80599432
1-(aminomethyl)-N-(2-bromo-5-methylphenyl)cyclopentane-1-carboxamide
CID 82757222
1-cyano-N-(2,6-dibromophenyl)cyclobutane-1-carboxamide
CID 107600288
1-cyano-N-(4-methyl-2-nitrophenyl)cyclopropane-1-carboxamide
CID 107857068
N-(5-bromo-6-methyl-2-pyridinyl)-1-cyanocyclopentane-1-carboxamide
CID 71987346

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-methylphenyl)-1-cyanocyclobutane-1-carboxamide?
The IUPAC name of N-(2-bromo-5-methylphenyl)-1-cyanocyclobutane-1-carboxamide (CID 82706072) is N-(2-bromo-5-methylphenyl)-1-cyanocyclobutane-1-carboxamide.
What is the SMILES notation for N-(2-bromo-5-methylphenyl)-1-cyanocyclobutane-1-carboxamide?
The canonical SMILES for N-(2-bromo-5-methylphenyl)-1-cyanocyclobutane-1-carboxamide is Cc1ccc(Br)c(NC(=O)C2(C#N)CCC2)c1.
What is the InChIKey of N-(2-bromo-5-methylphenyl)-1-cyanocyclobutane-1-carboxamide?
The InChIKey is YNXQUSZFMGVMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O/c1-9-3-4-10(14)11(7-9)16-12(17)13(8-15)5-2-6-13/h3-4,7H,2,5-6H2,1H3,(H,16,17).
What are the key properties of N-(2-bromo-5-methylphenyl)-1-cyanocyclobutane-1-carboxamide?
N-(2-bromo-5-methylphenyl)-1-cyanocyclobutane-1-carboxamide has a molecular weight of 293.16 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-methylphenyl)-1-cyanocyclobutane-1-carboxamide is sourced from PubChem (CID 82706072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).