methyl 2-[(5-bromo-2-cyanoanilino)methyl]benzoate

C16H13BrN2O2 — CID 107797425

IUPACmethyl 2-[(5-bromo-2-cyanoanilino)methyl]benzoate
SMILESCOC(=O)c1ccccc1CNc1cc(Br)ccc1C#N
InChIInChI=1S/C16H13BrN2O2/c1-21-16(20)14-5-3-2-4-12(14)10-19-15-8-13(17)7-6-11(15)9-18/h2-8,19H,10H2,1H3
InChIKeyZTFXVXQWNIAQPF-UHFFFAOYSA-N
MW345.20 g/mol
LogP3.72
Rot. Bonds4

About methyl 2-[(5-bromo-2-cyanoanilino)methyl]benzoate

methyl 2-[(5-bromo-2-cyanoanilino)methyl]benzoate (PubChem CID 107797425) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is methyl 2-[(5-bromo-2-cyanoanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-2-cyanoanilino)methyl]benzoate
PubChem CID107797425
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Namemethyl 2-[(5-bromo-2-cyanoanilino)methyl]benzoate
SMILESCOC(=O)c1ccccc1CNc1cc(Br)ccc1C#N
InChIInChI=1S/C16H13BrN2O2/c1-21-16(20)14-5-3-2-4-12(14)10-19-15-8-13(17)7-6-11(15)9-18/h2-8,19H,10H2,1H3
InChIKeyZTFXVXQWNIAQPF-UHFFFAOYSA-N
XLogP3.72
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(5-bromo-2-cyanoanilino)methyl]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-[(5-chloro-2-cyanoanilino)methyl]benzoate
CID 43780521
4-bromo-2-[(2-methoxyphenyl)methylamino]benzonitrile
CID 24903115
methyl 2-[(4-bromo-2-chloroanilino)methyl]benzoate
CID 43774895
methyl 5-[(5-bromo-2-cyanoanilino)methyl]-2-methylfuran-3-carboxylate
CID 107797435
4-bromo-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
CID 107797479
2-[(2-aminophenyl)methylamino]-4-bromobenzonitrile
CID 114906877
4-bromo-2-(naphthalen-1-ylmethylamino)benzonitrile
CID 114901772
N-(5-bromo-2-cyanophenyl)-2-ethylbenzamide
CID 104880168
4-bromo-2-[(2-methoxy-3-pyridinyl)methylamino]benzonitrile
CID 114905243
methyl 2-[(4-chloro-3-cyanoanilino)methyl]benzoate
CID 43781729
2-(benzylamino)-4-bromobenzonitrile
CID 24903092
methyl 2-[(4-cyanoanilino)methyl]benzoate
CID 43763733

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-2-cyanoanilino)methyl]benzoate?
The IUPAC name of methyl 2-[(5-bromo-2-cyanoanilino)methyl]benzoate (CID 107797425) is methyl 2-[(5-bromo-2-cyanoanilino)methyl]benzoate.
What is the SMILES notation for methyl 2-[(5-bromo-2-cyanoanilino)methyl]benzoate?
The canonical SMILES for methyl 2-[(5-bromo-2-cyanoanilino)methyl]benzoate is COC(=O)c1ccccc1CNc1cc(Br)ccc1C#N.
What is the InChIKey of methyl 2-[(5-bromo-2-cyanoanilino)methyl]benzoate?
The InChIKey is ZTFXVXQWNIAQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c1-21-16(20)14-5-3-2-4-12(14)10-19-15-8-13(17)7-6-11(15)9-18/h2-8,19H,10H2,1H3.
What are the key properties of methyl 2-[(5-bromo-2-cyanoanilino)methyl]benzoate?
methyl 2-[(5-bromo-2-cyanoanilino)methyl]benzoate has a molecular weight of 345.20 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-2-cyanoanilino)methyl]benzoate is sourced from PubChem (CID 107797425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).