N-(4-bromo-2,6-dimethylphenyl)-1-cyanocyclobutane-1-carboxamide

C14H15BrN2O — CID 80599432

IUPACN-(4-bromo-2,6-dimethylphenyl)-1-cyanocyclobutane-1-carboxamide
SMILESCc1cc(Br)cc(C)c1NC(=O)C1(C#N)CCC1
InChIInChI=1S/C14H15BrN2O/c1-9-6-11(15)7-10(2)12(9)17-13(18)14(8-16)4-3-5-14/h6-7H,3-5H2,1-2H3,(H,17,18)
InChIKeyLEPCHGSRIUVYSC-UHFFFAOYSA-N
MW307.19 g/mol
LogP3.70
Rot. Bonds2

About N-(4-bromo-2,6-dimethylphenyl)-1-cyanocyclobutane-1-carboxamide

N-(4-bromo-2,6-dimethylphenyl)-1-cyanocyclobutane-1-carboxamide (PubChem CID 80599432) has the molecular formula C14H15BrN2O and a molecular weight of 307.19 g/mol. Its IUPAC name is N-(4-bromo-2,6-dimethylphenyl)-1-cyanocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2,6-dimethylphenyl)-1-cyanocyclobutane-1-carboxamide
PubChem CID80599432
Molecular FormulaC14H15BrN2O
Molecular Weight307.19 g/mol
Exact Mass306.04
IUPAC NameN-(4-bromo-2,6-dimethylphenyl)-1-cyanocyclobutane-1-carboxamide
SMILESCc1cc(Br)cc(C)c1NC(=O)C1(C#N)CCC1
InChIInChI=1S/C14H15BrN2O/c1-9-6-11(15)7-10(2)12(9)17-13(18)14(8-16)4-3-5-14/h6-7H,3-5H2,1-2H3,(H,17,18)
InChIKeyLEPCHGSRIUVYSC-UHFFFAOYSA-N
XLogP3.70
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-bromo-2-methylphenyl)-1-cyanocyclopentane-1-carboxamide
CID 51224336
N-(3-bromo-5-methylphenyl)-1-cyanocycloheptane-1-carboxamide
CID 107583609
1-cyano-N-(2,6-dibromophenyl)cyclobutane-1-carboxamide
CID 107600288
1-cyano-N-(2,3,5,6-tetramethylphenyl)cyclopropane-1-carboxamide
CID 115181388
N-(2-bromo-5-methylphenyl)-1-cyanocyclobutane-1-carboxamide
CID 82706072
1-cyano-N-(2-methylphenyl)cyclobutane-1-carboxamide
CID 78994720
N-(2-chloro-6-methylphenyl)-1-cyanocyclopentane-1-carboxamide
CID 66257240
N-(2-bromo-5-chloro-4-methylphenyl)-1-cyanocycloheptane-1-carboxamide
CID 104723753
N-[(5-bromo-2-methylphenyl)methyl]-1-cyanocyclobutane-1-carboxamide
CID 115183329
1-cyano-N-(2,5-dimethylphenyl)cyclopentane-1-carboxamide
CID 51246024
N-(4-bromo-2-fluorophenyl)-1-cyanocyclohexane-1-carboxamide
CID 61458910
1-cyano-N-(4,5-dimethoxy-2-methylphenyl)cyclopentane-1-carboxamide
CID 29240891

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-1-cyanocyclobutane-1-carboxamide?
The IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-1-cyanocyclobutane-1-carboxamide (CID 80599432) is N-(4-bromo-2,6-dimethylphenyl)-1-cyanocyclobutane-1-carboxamide.
What is the SMILES notation for N-(4-bromo-2,6-dimethylphenyl)-1-cyanocyclobutane-1-carboxamide?
The canonical SMILES for N-(4-bromo-2,6-dimethylphenyl)-1-cyanocyclobutane-1-carboxamide is Cc1cc(Br)cc(C)c1NC(=O)C1(C#N)CCC1.
What is the InChIKey of N-(4-bromo-2,6-dimethylphenyl)-1-cyanocyclobutane-1-carboxamide?
The InChIKey is LEPCHGSRIUVYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O/c1-9-6-11(15)7-10(2)12(9)17-13(18)14(8-16)4-3-5-14/h6-7H,3-5H2,1-2H3,(H,17,18).
What are the key properties of N-(4-bromo-2,6-dimethylphenyl)-1-cyanocyclobutane-1-carboxamide?
N-(4-bromo-2,6-dimethylphenyl)-1-cyanocyclobutane-1-carboxamide has a molecular weight of 307.19 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-dimethylphenyl)-1-cyanocyclobutane-1-carboxamide is sourced from PubChem (CID 80599432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).