methyl 4-(1-bromo-2-oxopropyl)-3-cyanobenzoate

C12H10BrNO3 — CID 134649407

IUPACmethyl 4-(1-bromo-2-oxopropyl)-3-cyanobenzoate
SMILESCOC(=O)c1ccc(C(Br)C(C)=O)c(C#N)c1
InChIInChI=1S/C12H10BrNO3/c1-7(15)11(13)10-4-3-8(12(16)17-2)5-9(10)6-14/h3-5,11H,1-2H3
InChIKeyCPSREOWAXDKRFS-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.37
Rot. Bonds3

About methyl 4-(1-bromo-2-oxopropyl)-3-cyanobenzoate

methyl 4-(1-bromo-2-oxopropyl)-3-cyanobenzoate (PubChem CID 134649407) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is methyl 4-(1-bromo-2-oxopropyl)-3-cyanobenzoate.

Molecular Properties

Compound Namemethyl 4-(1-bromo-2-oxopropyl)-3-cyanobenzoate
PubChem CID134649407
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Namemethyl 4-(1-bromo-2-oxopropyl)-3-cyanobenzoate
SMILESCOC(=O)c1ccc(C(Br)C(C)=O)c(C#N)c1
InChIInChI=1S/C12H10BrNO3/c1-7(15)11(13)10-4-3-8(12(16)17-2)5-9(10)6-14/h3-5,11H,1-2H3
InChIKeyCPSREOWAXDKRFS-UHFFFAOYSA-N
XLogP2.37
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
methyl 3-cyano-4-nitrosobenzoate
CID 144844976
2-(1-bromo-2-oxopropyl)-4-ethylbenzonitrile
CID 131399567
methyl 3-chloro-4-(dibromomethyl)benzoate
CID 68731754
methyl 3-bromo-4-propan-2-yloxybenzoate;methyl 3-cyano-4-propan-2-yloxybenzoate
CID 159350911
methyl 3,5-dicyano-4-hydroxybenzoate
CID 155291053
methyl 4-(3-bromopropyl)-3-cyanobenzoate
CID 134649336
methyl 3-cyano-4-hydroxybenzoate;methyl 3-cyano-4-methoxybenzoate
CID 67553335
methyl 3-cyano-4-(2-methoxyethoxy)benzoate
CID 163228135
methyl 4-amino-2-(1-bromo-2-oxopropyl)benzoate
CID 131331986
methyl 3-(dicyanomethyl)-4-hydroxybenzoate
CID 135044304
ethyl 4-(1-bromo-2-oxopropyl)-3-ethoxybenzoate
CID 134641262

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-bromo-2-oxopropyl)-3-cyanobenzoate?
The IUPAC name of methyl 4-(1-bromo-2-oxopropyl)-3-cyanobenzoate (CID 134649407) is methyl 4-(1-bromo-2-oxopropyl)-3-cyanobenzoate.
What is the SMILES notation for methyl 4-(1-bromo-2-oxopropyl)-3-cyanobenzoate?
The canonical SMILES for methyl 4-(1-bromo-2-oxopropyl)-3-cyanobenzoate is COC(=O)c1ccc(C(Br)C(C)=O)c(C#N)c1.
What is the InChIKey of methyl 4-(1-bromo-2-oxopropyl)-3-cyanobenzoate?
The InChIKey is CPSREOWAXDKRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3/c1-7(15)11(13)10-4-3-8(12(16)17-2)5-9(10)6-14/h3-5,11H,1-2H3.
What are the key properties of methyl 4-(1-bromo-2-oxopropyl)-3-cyanobenzoate?
methyl 4-(1-bromo-2-oxopropyl)-3-cyanobenzoate has a molecular weight of 296.12 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-bromo-2-oxopropyl)-3-cyanobenzoate is sourced from PubChem (CID 134649407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).