methyl 4-(3-bromopropyl)-3-cyanobenzoate

C12H12BrNO2 — CID 134649336

IUPACmethyl 4-(3-bromopropyl)-3-cyanobenzoate
SMILESCOC(=O)c1ccc(CCCBr)c(C#N)c1
InChIInChI=1S/C12H12BrNO2/c1-16-12(15)10-5-4-9(3-2-6-13)11(7-10)8-14/h4-5,7H,2-3,6H2,1H3
InChIKeyALQDVSYPVPWNJS-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.67
Rot. Bonds4

About methyl 4-(3-bromopropyl)-3-cyanobenzoate

methyl 4-(3-bromopropyl)-3-cyanobenzoate (PubChem CID 134649336) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is methyl 4-(3-bromopropyl)-3-cyanobenzoate.

Molecular Properties

Compound Namemethyl 4-(3-bromopropyl)-3-cyanobenzoate
PubChem CID134649336
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Namemethyl 4-(3-bromopropyl)-3-cyanobenzoate
SMILESCOC(=O)c1ccc(CCCBr)c(C#N)c1
InChIInChI=1S/C12H12BrNO2/c1-16-12(15)10-5-4-9(3-2-6-13)11(7-10)8-14/h4-5,7H,2-3,6H2,1H3
InChIKeyALQDVSYPVPWNJS-UHFFFAOYSA-N
XLogP2.67
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-cyano-4-methoxycarbonylphenyl)propanoic acid
CID 134649245
ethane;methyl 4-cyano-3-(methoxymethyl)benzoate
CID 144882044
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
methyl 3-cyano-4-(2-methoxyethoxy)benzoate
CID 163228135
ethyl 3-(3-bromopropyl)-4-(cyanomethyl)benzoate
CID 134640812
methyl 3-cyano-4-nitrosobenzoate
CID 144844976
methyl 4-(1-bromo-2-oxopropyl)-3-cyanobenzoate
CID 134649407
methyl 4-(3-chloropropyl)-3-methylbenzoate
CID 134635129
methyl 3-(4-bromobutoxy)-4-methoxybenzoate
CID 168958426
ethyl 2-(3-bromopropyl)-6-cyanobenzoate
CID 134643074
methyl 3,5-dicyano-4-hydroxybenzoate
CID 155291053
methyl 4-(4-bromobutanoyl)benzoate
CID 146011065

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-bromopropyl)-3-cyanobenzoate?
The IUPAC name of methyl 4-(3-bromopropyl)-3-cyanobenzoate (CID 134649336) is methyl 4-(3-bromopropyl)-3-cyanobenzoate.
What is the SMILES notation for methyl 4-(3-bromopropyl)-3-cyanobenzoate?
The canonical SMILES for methyl 4-(3-bromopropyl)-3-cyanobenzoate is COC(=O)c1ccc(CCCBr)c(C#N)c1.
What is the InChIKey of methyl 4-(3-bromopropyl)-3-cyanobenzoate?
The InChIKey is ALQDVSYPVPWNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-16-12(15)10-5-4-9(3-2-6-13)11(7-10)8-14/h4-5,7H,2-3,6H2,1H3.
What are the key properties of methyl 4-(3-bromopropyl)-3-cyanobenzoate?
methyl 4-(3-bromopropyl)-3-cyanobenzoate has a molecular weight of 282.14 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-bromopropyl)-3-cyanobenzoate is sourced from PubChem (CID 134649336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).