1-[(4-cyanophenyl)carbamoyl]cyclobutane-1-carboxylic acid

C13H12N2O3 — CID 55035312

IUPAC1-[(4-cyanophenyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESN#Cc1ccc(NC(=O)C2(C(=O)O)CCC2)cc1
InChIInChI=1S/C13H12N2O3/c14-8-9-2-4-10(5-3-9)15-11(16)13(12(17)18)6-1-7-13/h2-5H,1,6-7H2,(H,15,16)(H,17,18)
InChIKeyCFXKKRYATBWZMD-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.75
Rot. Bonds3

About 1-[(4-cyanophenyl)carbamoyl]cyclobutane-1-carboxylic acid

1-[(4-cyanophenyl)carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 55035312) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-cyanophenyl)carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID55035312
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name1-[(4-cyanophenyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESN#Cc1ccc(NC(=O)C2(C(=O)O)CCC2)cc1
InChIInChI=1S/C13H12N2O3/c14-8-9-2-4-10(5-3-9)15-11(16)13(12(17)18)6-1-7-13/h2-5H,1,6-7H2,(H,15,16)(H,17,18)
InChIKeyCFXKKRYATBWZMD-UHFFFAOYSA-N
XLogP1.75
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[(4-cyanophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095222
1-N-(4-cyanophenyl)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
CID 108983715
1-N'-(4-cyanophenyl)-1-N-prop-2-enylcyclopropane-1,1-dicarboxamide
CID 108970968
1-N-(4-cyanophenyl)-1-N'-(2,6-dichlorophenyl)cyclopropane-1,1-dicarboxamide
CID 108983820
1-(2,3-dihydro-1H-inden-5-ylcarbamoyl)cyclobutane-1-carboxylic acid
CID 62095213
1-(4-cyanophenyl)-3-[(1-hydroxycyclobutyl)methyl]urea
CID 115619734
N-[4-(4-cyanophenoxy)phenyl]-1-hydroxycyclopentane-1-carboxamide
CID 110908058
1-(4-cyanoanilino)cyclopropane-1-carboxylic acid
CID 65451444
1-N-(4-cyanophenyl)-1-N'-(2,5-dichlorophenyl)cyclopropane-1,1-dicarboxamide
CID 108983806
1-N'-(4-cyanophenyl)-1-N-(2-methoxyethyl)cyclopropane-1,1-dicarboxamide
CID 108972843
1-[(3-fluoro-4-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62096062
2-cyano-N-(4-cyanophenyl)cyclohexene-1-carboxamide
CID 71325215

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(4-cyanophenyl)carbamoyl]cyclobutane-1-carboxylic acid (CID 55035312) is 1-[(4-cyanophenyl)carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-cyanophenyl)carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(4-cyanophenyl)carbamoyl]cyclobutane-1-carboxylic acid is N#Cc1ccc(NC(=O)C2(C(=O)O)CCC2)cc1.
What is the InChIKey of 1-[(4-cyanophenyl)carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is CFXKKRYATBWZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c14-8-9-2-4-10(5-3-9)15-11(16)13(12(17)18)6-1-7-13/h2-5H,1,6-7H2,(H,15,16)(H,17,18).
What are the key properties of 1-[(4-cyanophenyl)carbamoyl]cyclobutane-1-carboxylic acid?
1-[(4-cyanophenyl)carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 244.25 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 55035312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).