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

C13H13N3O3 — CID 80501271

IUPAC1-cyano-3-methyl-N-(3-nitrophenyl)cyclobutane-1-carboxamide
SMILESCC1CC(C#N)(C(=O)Nc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H13N3O3/c1-9-6-13(7-9,8-14)12(17)15-10-3-2-4-11(5-10)16(18)19/h2-5,9H,6-7H2,1H3,(H,15,17)
InChIKeySHIXTXBUWJXJJM-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.47
Rot. Bonds3

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

1-cyano-3-methyl-N-(3-nitrophenyl)cyclobutane-1-carboxamide (PubChem CID 80501271) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 1-cyano-3-methyl-N-(3-nitrophenyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-3-methyl-N-(3-nitrophenyl)cyclobutane-1-carboxamide
PubChem CID80501271
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name1-cyano-3-methyl-N-(3-nitrophenyl)cyclobutane-1-carboxamide
SMILESCC1CC(C#N)(C(=O)Nc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H13N3O3/c1-9-6-13(7-9,8-14)12(17)15-10-3-2-4-11(5-10)16(18)19/h2-5,9H,6-7H2,1H3,(H,15,17)
InChIKeySHIXTXBUWJXJJM-UHFFFAOYSA-N
XLogP2.47
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.47
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-(3-nitrophenyl)cyclopentane-1-carboxamide
CID 55021433
1-[(3-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095390
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
N-(3-nitrophenyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide
CID 3120388
N-(3-nitrophenyl)-1-phenylcyclopropane-1-carboxamide
CID 16558552
(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 108853278
1-(aminomethyl)-N-(3-nitrophenyl)cyclopentane-1-carboxamide
CID 81485238
3-nitro-N-(3,3,5-trimethylcyclohexyl)aniline
CID 43718007
(5R,7R)-3-bromo-N-(3-nitrophenyl)adamantane-1-carboxamide
CID 98116279
4,4-dimethyl-N-(3-nitrophenyl)-2,6-dioxocyclohexane-1-carboxamide
CID 51105881
4-methyl-1-[(3-nitroanilino)methyl]cyclohexan-1-ol
CID 65118172
N-(3-nitrophenyl)-1-phenylcyclopentane-1-carboxamide
CID 1108208

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-methyl-N-(3-nitrophenyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-cyano-3-methyl-N-(3-nitrophenyl)cyclobutane-1-carboxamide (CID 80501271) is 1-cyano-3-methyl-N-(3-nitrophenyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-cyano-3-methyl-N-(3-nitrophenyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-cyano-3-methyl-N-(3-nitrophenyl)cyclobutane-1-carboxamide is CC1CC(C#N)(C(=O)Nc2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of 1-cyano-3-methyl-N-(3-nitrophenyl)cyclobutane-1-carboxamide?
The InChIKey is SHIXTXBUWJXJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-9-6-13(7-9,8-14)12(17)15-10-3-2-4-11(5-10)16(18)19/h2-5,9H,6-7H2,1H3,(H,15,17).
What are the key properties of 1-cyano-3-methyl-N-(3-nitrophenyl)cyclobutane-1-carboxamide?
1-cyano-3-methyl-N-(3-nitrophenyl)cyclobutane-1-carboxamide has a molecular weight of 259.26 g/mol, XLogP of 2.47, 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-(3-nitrophenyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 80501271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).