ethyl 2-[bromo(cyano)methyl]-6-methoxybenzoate

C12H12BrNO3 — CID 121012707

IUPACethyl 2-[bromo(cyano)methyl]-6-methoxybenzoate
SMILESCCOC(=O)c1c(OC)cccc1C(Br)C#N
InChIInChI=1S/C12H12BrNO3/c1-3-17-12(15)11-8(9(13)7-14)5-4-6-10(11)16-2/h4-6,9H,3H2,1-2H3
InChIKeyMLNCQBQGKWYYOO-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.83
Rot. Bonds4

About ethyl 2-[bromo(cyano)methyl]-6-methoxybenzoate

ethyl 2-[bromo(cyano)methyl]-6-methoxybenzoate (PubChem CID 121012707) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is ethyl 2-[bromo(cyano)methyl]-6-methoxybenzoate.

Molecular Properties

Compound Nameethyl 2-[bromo(cyano)methyl]-6-methoxybenzoate
PubChem CID121012707
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Nameethyl 2-[bromo(cyano)methyl]-6-methoxybenzoate
SMILESCCOC(=O)c1c(OC)cccc1C(Br)C#N
InChIInChI=1S/C12H12BrNO3/c1-3-17-12(15)11-8(9(13)7-14)5-4-6-10(11)16-2/h4-6,9H,3H2,1-2H3
InChIKeyMLNCQBQGKWYYOO-UHFFFAOYSA-N
XLogP2.83
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.83
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

ethyl 2-cyano-2-(2-methoxyphenyl)acetate
CID 13432076
ethyl 2-(2-cyanoethyl)-6-methoxybenzoate
CID 134641955
ethyl 3-cyano-3-(2-methoxyphenyl)propanoate
CID 112508157
ethyl 2-methoxy-6-(trifluoromethoxy)benzoate
CID 170997101
ethyl 2-cyano-3-methoxybenzoate
CID 91882388
ethyl 2-cyano-6-ethyl-3-methoxybenzoate
CID 134614907
ethyl 2-(1-bromo-2-oxopropyl)-6-fluorobenzoate
CID 134644289
ethyl (2S)-2-(2-methoxyphenyl)propanoate
CID 129388209
[(1S)-1-cyanoethyl] 2,6-dimethoxybenzoate
CID 2513611
ethyl 2,6-di(butan-2-yl)benzoate
CID 166060027
2-[cyano(hydroxy)methyl]-6-methoxybenzoic acid
CID 86062059
ethyl 2-ethoxy-3-methoxybenzoate
CID 82186199

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[bromo(cyano)methyl]-6-methoxybenzoate?
The IUPAC name of ethyl 2-[bromo(cyano)methyl]-6-methoxybenzoate (CID 121012707) is ethyl 2-[bromo(cyano)methyl]-6-methoxybenzoate.
What is the SMILES notation for ethyl 2-[bromo(cyano)methyl]-6-methoxybenzoate?
The canonical SMILES for ethyl 2-[bromo(cyano)methyl]-6-methoxybenzoate is CCOC(=O)c1c(OC)cccc1C(Br)C#N.
What is the InChIKey of ethyl 2-[bromo(cyano)methyl]-6-methoxybenzoate?
The InChIKey is MLNCQBQGKWYYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-3-17-12(15)11-8(9(13)7-14)5-4-6-10(11)16-2/h4-6,9H,3H2,1-2H3.
What are the key properties of ethyl 2-[bromo(cyano)methyl]-6-methoxybenzoate?
ethyl 2-[bromo(cyano)methyl]-6-methoxybenzoate has a molecular weight of 298.14 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[bromo(cyano)methyl]-6-methoxybenzoate is sourced from PubChem (CID 121012707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).