2-(4-amino-3-bromo-5-cyanophenyl)ethyl methanesulfonate

C10H11BrN2O3S — CID 146309058

IUPAC2-(4-amino-3-bromo-5-cyanophenyl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1cc(Br)c(N)c(C#N)c1
InChIInChI=1S/C10H11BrN2O3S/c1-17(14,15)16-3-2-7-4-8(6-12)10(13)9(11)5-7/h4-5H,2-3,13H2,1H3
InChIKeyZXQAOYPDOJVULT-UHFFFAOYSA-N
MW319.18 g/mol
LogP1.42
Rot. Bonds4

About 2-(4-amino-3-bromo-5-cyanophenyl)ethyl methanesulfonate

2-(4-amino-3-bromo-5-cyanophenyl)ethyl methanesulfonate (PubChem CID 146309058) has the molecular formula C10H11BrN2O3S and a molecular weight of 319.18 g/mol. Its IUPAC name is 2-(4-amino-3-bromo-5-cyanophenyl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(4-amino-3-bromo-5-cyanophenyl)ethyl methanesulfonate
PubChem CID146309058
Molecular FormulaC10H11BrN2O3S
Molecular Weight319.18 g/mol
Exact Mass317.97
IUPAC Name2-(4-amino-3-bromo-5-cyanophenyl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1cc(Br)c(N)c(C#N)c1
InChIInChI=1S/C10H11BrN2O3S/c1-17(14,15)16-3-2-7-4-8(6-12)10(13)9(11)5-7/h4-5H,2-3,13H2,1H3
InChIKeyZXQAOYPDOJVULT-UHFFFAOYSA-N
XLogP1.42
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-bromo-5-cyanophenyl)ethyl methanesulfonate?
The IUPAC name of 2-(4-amino-3-bromo-5-cyanophenyl)ethyl methanesulfonate (CID 146309058) is 2-(4-amino-3-bromo-5-cyanophenyl)ethyl methanesulfonate.
What is the SMILES notation for 2-(4-amino-3-bromo-5-cyanophenyl)ethyl methanesulfonate?
The canonical SMILES for 2-(4-amino-3-bromo-5-cyanophenyl)ethyl methanesulfonate is CS(=O)(=O)OCCc1cc(Br)c(N)c(C#N)c1.
What is the InChIKey of 2-(4-amino-3-bromo-5-cyanophenyl)ethyl methanesulfonate?
The InChIKey is ZXQAOYPDOJVULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O3S/c1-17(14,15)16-3-2-7-4-8(6-12)10(13)9(11)5-7/h4-5H,2-3,13H2,1H3.
What are the key properties of 2-(4-amino-3-bromo-5-cyanophenyl)ethyl methanesulfonate?
2-(4-amino-3-bromo-5-cyanophenyl)ethyl methanesulfonate has a molecular weight of 319.18 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-bromo-5-cyanophenyl)ethyl methanesulfonate is sourced from PubChem (CID 146309058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).