(4-carbamoylphenyl) 4-cyanobenzoate

C15H10N2O3 — CID 8803287

IUPAC(4-carbamoylphenyl) 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)Oc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C15H10N2O3/c16-9-10-1-3-12(4-2-10)15(19)20-13-7-5-11(6-8-13)14(17)18/h1-8H,(H2,17,18)
InChIKeyXRDKPFVKFTUKNN-UHFFFAOYSA-N
MW266.26 g/mol
LogP1.88
Rot. Bonds3

About (4-carbamoylphenyl) 4-cyanobenzoate

(4-carbamoylphenyl) 4-cyanobenzoate (PubChem CID 8803287) has the molecular formula C15H10N2O3 and a molecular weight of 266.26 g/mol. Its IUPAC name is (4-carbamoylphenyl) 4-cyanobenzoate.

Molecular Properties

Compound Name(4-carbamoylphenyl) 4-cyanobenzoate
PubChem CID8803287
Molecular FormulaC15H10N2O3
Molecular Weight266.26 g/mol
Exact Mass266.07
IUPAC Name(4-carbamoylphenyl) 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)Oc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C15H10N2O3/c16-9-10-1-3-12(4-2-10)15(19)20-13-7-5-11(6-8-13)14(17)18/h1-8H,(H2,17,18)
InChIKeyXRDKPFVKFTUKNN-UHFFFAOYSA-N
XLogP1.88
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate
CID 101015731
(4-bromophenyl) 4-cyanobenzoate
CID 2667092
(4-cyanophenyl) 4-bromobenzoate
CID 7741401
4-[(4-cyanophenoxy)methyl]benzamide
CID 11831905
(4-cyanophenyl) 4-ethoxybenzoate;ethene;tungsten(2+)
CID 21138388
(4-ethenylphenyl) 4-(4-cyanophenyl)benzoate
CID 134412865
(3,5-dimethylphenyl) 4-cyanobenzoate
CID 4812788
carbamoyl 4-cyanobenzoate
CID 174813888
(4-cyanophenyl) 4-(2-oxobut-3-enoxy)benzoate
CID 90898711
(4-cyanophenyl) 4-cyclohexylbenzoate
CID 139383045
[4-(2-oxobut-3-enoxy)phenyl] 4-cyanobenzoate
CID 121338826
(4-cyanophenyl) 4-(2-methylbutoxy)benzoate
CID 605615

Frequently Asked Questions

What is the IUPAC name of (4-carbamoylphenyl) 4-cyanobenzoate?
The IUPAC name of (4-carbamoylphenyl) 4-cyanobenzoate (CID 8803287) is (4-carbamoylphenyl) 4-cyanobenzoate.
What is the SMILES notation for (4-carbamoylphenyl) 4-cyanobenzoate?
The canonical SMILES for (4-carbamoylphenyl) 4-cyanobenzoate is N#Cc1ccc(C(=O)Oc2ccc(C(N)=O)cc2)cc1.
What is the InChIKey of (4-carbamoylphenyl) 4-cyanobenzoate?
The InChIKey is XRDKPFVKFTUKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O3/c16-9-10-1-3-12(4-2-10)15(19)20-13-7-5-11(6-8-13)14(17)18/h1-8H,(H2,17,18).
What are the key properties of (4-carbamoylphenyl) 4-cyanobenzoate?
(4-carbamoylphenyl) 4-cyanobenzoate has a molecular weight of 266.26 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoylphenyl) 4-cyanobenzoate is sourced from PubChem (CID 8803287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).