(5-bromo-4-cyano-2-methoxyphenyl) acetate

C10H8BrNO3 — CID 4173681

IUPAC(5-bromo-4-cyano-2-methoxyphenyl) acetate
SMILESCOc1cc(C#N)c(Br)cc1OC(C)=O
InChIInChI=1S/C10H8BrNO3/c1-6(13)15-10-4-8(11)7(5-12)3-9(10)14-2/h3-4H,1-2H3
InChIKeyASXPDEWOKWKDBJ-UHFFFAOYSA-N
MW270.08 g/mol
LogP2.25
Rot. Bonds2

About (5-bromo-4-cyano-2-methoxyphenyl) acetate

(5-bromo-4-cyano-2-methoxyphenyl) acetate (PubChem CID 4173681) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is (5-bromo-4-cyano-2-methoxyphenyl) acetate.

Molecular Properties

Compound Name(5-bromo-4-cyano-2-methoxyphenyl) acetate
PubChem CID4173681
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Name(5-bromo-4-cyano-2-methoxyphenyl) acetate
SMILESCOc1cc(C#N)c(Br)cc1OC(C)=O
InChIInChI=1S/C10H8BrNO3/c1-6(13)15-10-4-8(11)7(5-12)3-9(10)14-2/h3-4H,1-2H3
InChIKeyASXPDEWOKWKDBJ-UHFFFAOYSA-N
XLogP2.25
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 52.25
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

(5-bromo-4-cyano-2-methoxyphenyl) benzoate
CID 19617552
2-(4-bromo-5-cyano-2-methoxyphenyl)acetic acid
CID 131321390
5-amino-2-bromo-4-methoxybenzonitrile
CID 131504972
2-bromo-5-methoxy-4-methylbenzonitrile
CID 117324664
2-bromo-5-cyclobutyloxy-4-methoxybenzonitrile
CID 117453047
(4-chloro-3-cyano-7-methoxyquinolin-6-yl) acetate
CID 59164220
4-bromo-5-cyano-2-methoxybenzenesulfonyl chloride
CID 118845593
2-(5-bromo-2-cyano-4-methoxyphenyl)acetic acid
CID 131321386
(2-iodo-4,5-dimethoxyphenyl) acetate
CID 171366364
(5-cyano-7-methoxy-1,3-benzodioxol-4-yl) acetate
CID 46949718
methyl 2-(5-bromo-4-cyano-2-ethoxyphenoxy)acetate
CID 19622654
(4-chloro-2,5-dimethoxyphenyl) acetate
CID 165356212

Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-cyano-2-methoxyphenyl) acetate?
The IUPAC name of (5-bromo-4-cyano-2-methoxyphenyl) acetate (CID 4173681) is (5-bromo-4-cyano-2-methoxyphenyl) acetate.
What is the SMILES notation for (5-bromo-4-cyano-2-methoxyphenyl) acetate?
The canonical SMILES for (5-bromo-4-cyano-2-methoxyphenyl) acetate is COc1cc(C#N)c(Br)cc1OC(C)=O.
What is the InChIKey of (5-bromo-4-cyano-2-methoxyphenyl) acetate?
The InChIKey is ASXPDEWOKWKDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3/c1-6(13)15-10-4-8(11)7(5-12)3-9(10)14-2/h3-4H,1-2H3.
What are the key properties of (5-bromo-4-cyano-2-methoxyphenyl) acetate?
(5-bromo-4-cyano-2-methoxyphenyl) acetate has a molecular weight of 270.08 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4-cyano-2-methoxyphenyl) acetate is sourced from PubChem (CID 4173681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).