1-cyano-3-methyl-N-(4-methyl-2-nitrophenyl)cyclobutane-1-carboxamide

C14H15N3O3 — CID 107857076

IUPAC1-cyano-3-methyl-N-(4-methyl-2-nitrophenyl)cyclobutane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(C#N)CC(C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O3/c1-9-3-4-11(12(5-9)17(19)20)16-13(18)14(8-15)6-10(2)7-14/h3-5,10H,6-7H2,1-2H3,(H,16,18)
InChIKeyLGWKLVFHAARETH-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.78
Rot. Bonds3

About 1-cyano-3-methyl-N-(4-methyl-2-nitrophenyl)cyclobutane-1-carboxamide

1-cyano-3-methyl-N-(4-methyl-2-nitrophenyl)cyclobutane-1-carboxamide (PubChem CID 107857076) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 1-cyano-3-methyl-N-(4-methyl-2-nitrophenyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-3-methyl-N-(4-methyl-2-nitrophenyl)cyclobutane-1-carboxamide
PubChem CID107857076
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name1-cyano-3-methyl-N-(4-methyl-2-nitrophenyl)cyclobutane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(C#N)CC(C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O3/c1-9-3-4-11(12(5-9)17(19)20)16-13(18)14(8-15)6-10(2)7-14/h3-5,10H,6-7H2,1-2H3,(H,16,18)
InChIKeyLGWKLVFHAARETH-UHFFFAOYSA-N
XLogP2.78
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.78
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-N-(4-methyl-2-nitrophenyl)cyclopropane-1-carboxamide
CID 107857068
N-(2-bromo-4-methyl-5-nitrophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide
CID 104815337
N-(2-chloro-5-methylphenyl)-1-cyano-3-methylcyclobutane-1-carboxamide
CID 103771809
2-(methylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 43218210
1-cyano-3-methyl-N-(2-methylphenyl)cyclobutane-1-carboxamide
CID 80501128
4-amino-N-(4-methyl-2-nitrophenyl)oxane-4-carboxamide
CID 115293950
N-(2-bromo-4-cyanophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide
CID 107790779
1-cyano-N-(2,5-dimethyl-4-nitrophenyl)cyclopropane-1-carboxamide
CID 103145506
1-cyano-N-(2-fluoro-3-methylphenyl)-3-methylcyclobutane-1-carboxamide
CID 113351969
2-cyano-2-ethyl-N-(4-methyl-2-nitrophenyl)butanamide
CID 107857071
cyclopentyl N-(4-methyl-2-nitrophenyl)carbamate
CID 4548221
2-bromo-N-(4-methyl-2-nitrophenyl)acetamide
CID 3415346

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-methyl-N-(4-methyl-2-nitrophenyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-cyano-3-methyl-N-(4-methyl-2-nitrophenyl)cyclobutane-1-carboxamide (CID 107857076) is 1-cyano-3-methyl-N-(4-methyl-2-nitrophenyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-cyano-3-methyl-N-(4-methyl-2-nitrophenyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-cyano-3-methyl-N-(4-methyl-2-nitrophenyl)cyclobutane-1-carboxamide is Cc1ccc(NC(=O)C2(C#N)CC(C)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-cyano-3-methyl-N-(4-methyl-2-nitrophenyl)cyclobutane-1-carboxamide?
The InChIKey is LGWKLVFHAARETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-9-3-4-11(12(5-9)17(19)20)16-13(18)14(8-15)6-10(2)7-14/h3-5,10H,6-7H2,1-2H3,(H,16,18).
What are the key properties of 1-cyano-3-methyl-N-(4-methyl-2-nitrophenyl)cyclobutane-1-carboxamide?
1-cyano-3-methyl-N-(4-methyl-2-nitrophenyl)cyclobutane-1-carboxamide has a molecular weight of 273.29 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-methyl-N-(4-methyl-2-nitrophenyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 107857076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).