(4-cyanophenyl) 4-bromobenzoate

C14H8BrNO2 — CID 7741401

IUPAC(4-cyanophenyl) 4-bromobenzoate
SMILESN#Cc1ccc(OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C14H8BrNO2/c15-12-5-3-11(4-6-12)14(17)18-13-7-1-10(9-16)2-8-13/h1-8H
InChIKeyRKWZPNBOUPBNFZ-UHFFFAOYSA-N
MW302.13 g/mol
LogP3.54
Rot. Bonds2

About (4-cyanophenyl) 4-bromobenzoate

(4-cyanophenyl) 4-bromobenzoate (PubChem CID 7741401) has the molecular formula C14H8BrNO2 and a molecular weight of 302.13 g/mol. Its IUPAC name is (4-cyanophenyl) 4-bromobenzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-bromobenzoate
PubChem CID7741401
Molecular FormulaC14H8BrNO2
Molecular Weight302.13 g/mol
Exact Mass300.97
IUPAC Name(4-cyanophenyl) 4-bromobenzoate
SMILESN#Cc1ccc(OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C14H8BrNO2/c15-12-5-3-11(4-6-12)14(17)18-13-7-1-10(9-16)2-8-13/h1-8H
InChIKeyRKWZPNBOUPBNFZ-UHFFFAOYSA-N
XLogP3.54
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-bromophenyl) 4-cyanobenzoate
CID 2667092
(4-carbamoylphenyl) 4-cyanobenzoate
CID 8803287
[4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate
CID 101015731
[4-(4-cyanophenyl)phenyl] 3-bromobenzoate
CID 4038236
(4-cyanophenyl) 4-ethoxybenzoate;ethene;tungsten(2+)
CID 21138388
(4-ethenylphenyl) 4-(4-cyanophenyl)benzoate
CID 134412865
(3,5-dimethylphenyl) 4-cyanobenzoate
CID 4812788
(4-cyanophenyl) 4-cyclohexylbenzoate
CID 139383045
(4-cyanophenyl) 4-(2-oxobut-3-enoxy)benzoate
CID 90898711
[4-(2-oxobut-3-enoxy)phenyl] 4-cyanobenzoate
CID 121338826
(4-cyanophenyl) 4-(2-methylbutoxy)benzoate
CID 605615
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 4-bromobenzoate?
The IUPAC name of (4-cyanophenyl) 4-bromobenzoate (CID 7741401) is (4-cyanophenyl) 4-bromobenzoate.
What is the SMILES notation for (4-cyanophenyl) 4-bromobenzoate?
The canonical SMILES for (4-cyanophenyl) 4-bromobenzoate is N#Cc1ccc(OC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (4-cyanophenyl) 4-bromobenzoate?
The InChIKey is RKWZPNBOUPBNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrNO2/c15-12-5-3-11(4-6-12)14(17)18-13-7-1-10(9-16)2-8-13/h1-8H.
What are the key properties of (4-cyanophenyl) 4-bromobenzoate?
(4-cyanophenyl) 4-bromobenzoate has a molecular weight of 302.13 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-bromobenzoate is sourced from PubChem (CID 7741401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).