methyl 2-(bromomethyl)-5-(2-cyanopropan-2-yloxy)benzoate

C13H14BrNO3 — CID 162746228

IUPACmethyl 2-(bromomethyl)-5-(2-cyanopropan-2-yloxy)benzoate
SMILESCOC(=O)c1cc(OC(C)(C)C#N)ccc1CBr
InChIInChI=1S/C13H14BrNO3/c1-13(2,8-15)18-10-5-4-9(7-14)11(6-10)12(16)17-3/h4-6H,7H2,1-3H3
InChIKeyWKGWSSJXCRKWMS-UHFFFAOYSA-N
MW312.16 g/mol
LogP3.05
Rot. Bonds4

About methyl 2-(bromomethyl)-5-(2-cyanopropan-2-yloxy)benzoate

methyl 2-(bromomethyl)-5-(2-cyanopropan-2-yloxy)benzoate (PubChem CID 162746228) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-5-(2-cyanopropan-2-yloxy)benzoate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)-5-(2-cyanopropan-2-yloxy)benzoate
PubChem CID162746228
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Namemethyl 2-(bromomethyl)-5-(2-cyanopropan-2-yloxy)benzoate
SMILESCOC(=O)c1cc(OC(C)(C)C#N)ccc1CBr
InChIInChI=1S/C13H14BrNO3/c1-13(2,8-15)18-10-5-4-9(7-14)11(6-10)12(16)17-3/h4-6H,7H2,1-3H3
InChIKeyWKGWSSJXCRKWMS-UHFFFAOYSA-N
XLogP3.05
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(bromomethyl)-5-(2-cyanopropan-2-yloxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(bromomethyl)-5-ethoxybenzoate
CID 86723822
ethane;methyl 2,5-bis(bromomethyl)benzoate
CID 144791085
methyl 2-(bromomethyl)-5-hydroxybenzoate
CID 70312474
4-(2-cyanopropan-2-yloxy)-2-methoxybenzoic acid
CID 67465958
methyl 2-ethyl-5-methoxybenzoate
CID 89096132
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
methyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate
CID 134648669
methyl 2-(bromomethyl)-5-cyano-4-sulfanylbenzoate
CID 134646010
3-(bromomethyl)-4-methoxycarbonylbenzoic acid
CID 141496614
methyl 4-(bromomethyl)-5-cyano-2-(trifluoromethyl)benzoate
CID 134646065
methyl 2-(bromomethyl)-4-prop-2-ynoxybenzoate
CID 156508031

Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)-5-(2-cyanopropan-2-yloxy)benzoate?
The IUPAC name of methyl 2-(bromomethyl)-5-(2-cyanopropan-2-yloxy)benzoate (CID 162746228) is methyl 2-(bromomethyl)-5-(2-cyanopropan-2-yloxy)benzoate.
What is the SMILES notation for methyl 2-(bromomethyl)-5-(2-cyanopropan-2-yloxy)benzoate?
The canonical SMILES for methyl 2-(bromomethyl)-5-(2-cyanopropan-2-yloxy)benzoate is COC(=O)c1cc(OC(C)(C)C#N)ccc1CBr.
What is the InChIKey of methyl 2-(bromomethyl)-5-(2-cyanopropan-2-yloxy)benzoate?
The InChIKey is WKGWSSJXCRKWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-13(2,8-15)18-10-5-4-9(7-14)11(6-10)12(16)17-3/h4-6H,7H2,1-3H3.
What are the key properties of methyl 2-(bromomethyl)-5-(2-cyanopropan-2-yloxy)benzoate?
methyl 2-(bromomethyl)-5-(2-cyanopropan-2-yloxy)benzoate has a molecular weight of 312.16 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethyl)-5-(2-cyanopropan-2-yloxy)benzoate is sourced from PubChem (CID 162746228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).