(4-cyanophenyl) 2-bromo-5-methoxybenzoate

C15H10BrNO3 — CID 2640957

IUPAC(4-cyanophenyl) 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)Oc2ccc(C#N)cc2)c1
InChIInChI=1S/C15H10BrNO3/c1-19-12-6-7-14(16)13(8-12)15(18)20-11-4-2-10(9-17)3-5-11/h2-8H,1H3
InChIKeyURSRZXQALXUOGU-UHFFFAOYSA-N
MW332.15 g/mol
LogP3.55
Rot. Bonds3

About (4-cyanophenyl) 2-bromo-5-methoxybenzoate

(4-cyanophenyl) 2-bromo-5-methoxybenzoate (PubChem CID 2640957) has the molecular formula C15H10BrNO3 and a molecular weight of 332.15 g/mol. Its IUPAC name is (4-cyanophenyl) 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 2-bromo-5-methoxybenzoate
PubChem CID2640957
Molecular FormulaC15H10BrNO3
Molecular Weight332.15 g/mol
Exact Mass330.98
IUPAC Name(4-cyanophenyl) 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)Oc2ccc(C#N)cc2)c1
InChIInChI=1S/C15H10BrNO3/c1-19-12-6-7-14(16)13(8-12)15(18)20-11-4-2-10(9-17)3-5-11/h2-8H,1H3
InChIKeyURSRZXQALXUOGU-UHFFFAOYSA-N
XLogP3.55
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-cyanoanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531032
(4-methoxyphenyl) 2,5-dibromobenzoate
CID 990766
(4-cyanophenyl) 3-methoxybenzoate
CID 532539
(2-methoxyphenyl) 2-bromo-5-methoxybenzoate
CID 8778433
(4-cyanophenyl) 2-bromo-4-fluorobenzoate
CID 27666872
1-(2-bromo-5-methoxyphenyl)prop-2-yn-1-one
CID 105108267
3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile
CID 2804251
(3-methyl-4-propan-2-ylphenyl) 2-bromo-5-methoxybenzoate
CID 7927182
(4-cyanophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate
CID 59518550
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
2-bromo-3-(2-bromo-5-methoxybenzoyl)oxy-5-methoxybenzoic acid
CID 155797286
(4-cyanophenyl) 4-(hydroxymethyl)-2-methoxybenzoate
CID 58282505

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 2-bromo-5-methoxybenzoate?
The IUPAC name of (4-cyanophenyl) 2-bromo-5-methoxybenzoate (CID 2640957) is (4-cyanophenyl) 2-bromo-5-methoxybenzoate.
What is the SMILES notation for (4-cyanophenyl) 2-bromo-5-methoxybenzoate?
The canonical SMILES for (4-cyanophenyl) 2-bromo-5-methoxybenzoate is COc1ccc(Br)c(C(=O)Oc2ccc(C#N)cc2)c1.
What is the InChIKey of (4-cyanophenyl) 2-bromo-5-methoxybenzoate?
The InChIKey is URSRZXQALXUOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO3/c1-19-12-6-7-14(16)13(8-12)15(18)20-11-4-2-10(9-17)3-5-11/h2-8H,1H3.
What are the key properties of (4-cyanophenyl) 2-bromo-5-methoxybenzoate?
(4-cyanophenyl) 2-bromo-5-methoxybenzoate has a molecular weight of 332.15 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 2-bromo-5-methoxybenzoate is sourced from PubChem (CID 2640957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).