N-(2-bromo-4-cyanophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide

C14H12BrN3O — CID 107790779

IUPACN-(2-bromo-4-cyanophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C#N)(C(=O)Nc2ccc(C#N)cc2Br)C1
InChIInChI=1S/C14H12BrN3O/c1-9-5-14(6-9,8-17)13(19)18-12-3-2-10(7-16)4-11(12)15/h2-4,9H,5-6H2,1H3,(H,18,19)
InChIKeyVMKFDYFZPKEACX-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.20
Rot. Bonds2

About N-(2-bromo-4-cyanophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide

N-(2-bromo-4-cyanophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide (PubChem CID 107790779) has the molecular formula C14H12BrN3O and a molecular weight of 318.17 g/mol. Its IUPAC name is N-(2-bromo-4-cyanophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-cyanophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide
PubChem CID107790779
Molecular FormulaC14H12BrN3O
Molecular Weight318.17 g/mol
Exact Mass317.02
IUPAC NameN-(2-bromo-4-cyanophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C#N)(C(=O)Nc2ccc(C#N)cc2Br)C1
InChIInChI=1S/C14H12BrN3O/c1-9-5-14(6-9,8-17)13(19)18-12-3-2-10(7-16)4-11(12)15/h2-4,9H,5-6H2,1H3,(H,18,19)
InChIKeyVMKFDYFZPKEACX-UHFFFAOYSA-N
XLogP3.20
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bromo-4-methyl-5-nitrophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide
CID 104815337
N-(3-bromo-4-methylphenyl)-1-cyano-3-methylcyclobutane-1-carboxamide
CID 80501438
1-cyano-3-methyl-N-(2-methylphenyl)cyclobutane-1-carboxamide
CID 80501128
N-(2-bromo-4-cyanophenyl)-2-ethylpyrrolidine-2-carboxamide
CID 83071648
1-cyano-3-methyl-N-(4-methyl-2-nitrophenyl)cyclobutane-1-carboxamide
CID 107857076
3-bromo-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile
CID 43722809
N-(5-bromo-6-methyl-2-pyridinyl)-1-cyano-3-methylcyclobutane-1-carboxamide
CID 80593348
1-cyano-3-methyl-N-(2,4,6-trifluorophenyl)cyclobutane-1-carboxamide
CID 80592255
N-(2-bromo-4-nitrophenyl)-1-cyanocyclopropane-1-carboxamide
CID 114003676
1-cyano-N-(2-fluoro-3-methylphenyl)-3-methylcyclobutane-1-carboxamide
CID 113351969
N-(5-bromo-2-pyridinyl)-1-cyano-3-methylcyclobutane-1-carboxamide
CID 80501510
N-(2-bromo-4-cyanophenyl)-2-cyanoacetamide
CID 107790761

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-cyanophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide?
The IUPAC name of N-(2-bromo-4-cyanophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide (CID 107790779) is N-(2-bromo-4-cyanophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-(2-bromo-4-cyanophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-(2-bromo-4-cyanophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide is CC1CC(C#N)(C(=O)Nc2ccc(C#N)cc2Br)C1.
What is the InChIKey of N-(2-bromo-4-cyanophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide?
The InChIKey is VMKFDYFZPKEACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O/c1-9-5-14(6-9,8-17)13(19)18-12-3-2-10(7-16)4-11(12)15/h2-4,9H,5-6H2,1H3,(H,18,19).
What are the key properties of N-(2-bromo-4-cyanophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide?
N-(2-bromo-4-cyanophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide has a molecular weight of 318.17 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-cyanophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 107790779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).