N-(2-bromo-4-methyl-5-nitrophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide

C14H14BrN3O3 — CID 104815337

IUPACN-(2-bromo-4-methyl-5-nitrophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide
SMILESCc1cc(Br)c(NC(=O)C2(C#N)CC(C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14BrN3O3/c1-8-5-14(6-8,7-16)13(19)17-11-4-12(18(20)21)9(2)3-10(11)15/h3-4,8H,5-6H2,1-2H3,(H,17,19)
InChIKeyGWYXWWVINUMDIQ-UHFFFAOYSA-N
MW352.19 g/mol
LogP3.54
Rot. Bonds3

About N-(2-bromo-4-methyl-5-nitrophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide

N-(2-bromo-4-methyl-5-nitrophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide (PubChem CID 104815337) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is N-(2-bromo-4-methyl-5-nitrophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-methyl-5-nitrophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide
PubChem CID104815337
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC NameN-(2-bromo-4-methyl-5-nitrophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide
SMILESCc1cc(Br)c(NC(=O)C2(C#N)CC(C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14BrN3O3/c1-8-5-14(6-8,7-16)13(19)17-11-4-12(18(20)21)9(2)3-10(11)15/h3-4,8H,5-6H2,1-2H3,(H,17,19)
InChIKeyGWYXWWVINUMDIQ-UHFFFAOYSA-N
XLogP3.54
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyano-3-methyl-N-(4-methyl-2-nitrophenyl)cyclobutane-1-carboxamide
CID 107857076
1-amino-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopropane-1-carboxamide
CID 104815289
1-cyano-N-(2,5-dimethyl-4-nitrophenyl)cyclopropane-1-carboxamide
CID 103145506
N-(2-bromo-4-methyl-5-nitrophenyl)-2-cyanoacetamide
CID 113456286
N-(2-bromo-4-cyanophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide
CID 107790779
N-(3-bromo-4-methylphenyl)-1-cyano-3-methylcyclobutane-1-carboxamide
CID 80501438
(2-bromo-4-methyl-5-nitrophenyl)cyanamide
CID 104815335
1-cyano-3-methyl-N-(2-methylphenyl)cyclobutane-1-carboxamide
CID 80501128
N-(2-bromo-4-methyl-5-nitrophenyl)-3-methylpyrrolidine-2-carboxamide
CID 102780033
N-(2-bromo-4-methyl-5-nitrophenyl)-2-(propylamino)acetamide
CID 104815211
1-cyano-N-(2-fluoro-3-methylphenyl)-3-methylcyclobutane-1-carboxamide
CID 113351969
N-(2-bromo-4-nitrophenyl)-1-cyanocyclopropane-1-carboxamide
CID 114003676

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methyl-5-nitrophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide?
The IUPAC name of N-(2-bromo-4-methyl-5-nitrophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide (CID 104815337) is N-(2-bromo-4-methyl-5-nitrophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-(2-bromo-4-methyl-5-nitrophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-(2-bromo-4-methyl-5-nitrophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide is Cc1cc(Br)c(NC(=O)C2(C#N)CC(C)C2)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-bromo-4-methyl-5-nitrophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide?
The InChIKey is GWYXWWVINUMDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c1-8-5-14(6-8,7-16)13(19)17-11-4-12(18(20)21)9(2)3-10(11)15/h3-4,8H,5-6H2,1-2H3,(H,17,19).
What are the key properties of N-(2-bromo-4-methyl-5-nitrophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide?
N-(2-bromo-4-methyl-5-nitrophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide has a molecular weight of 352.19 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methyl-5-nitrophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 104815337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).