2-(aminomethyl)-4-bromo-6-ethylbenzenediazonium

C9H11BrN3+ — CID 158895500

IUPAC2-(aminomethyl)-4-bromo-6-ethylbenzenediazonium
SMILESCCc1cc(Br)cc(CN)c1[N+]#N
InChIInChI=1S/C9H11BrN3/c1-2-6-3-8(10)4-7(5-11)9(6)13-12/h3-4H,2,5,11H2,1H3/q+1
InChIKeyQNDUXMVLAZJSDZ-UHFFFAOYSA-N
MW241.11 g/mol
LogP2.95
Rot. Bonds2

About 2-(aminomethyl)-4-bromo-6-ethylbenzenediazonium

2-(aminomethyl)-4-bromo-6-ethylbenzenediazonium (PubChem CID 158895500) has the molecular formula C9H11BrN3+ and a molecular weight of 241.11 g/mol. Its IUPAC name is 2-(aminomethyl)-4-bromo-6-ethylbenzenediazonium.

Molecular Properties

Compound Name2-(aminomethyl)-4-bromo-6-ethylbenzenediazonium
PubChem CID158895500
Molecular FormulaC9H11BrN3+
Molecular Weight241.11 g/mol
Exact Mass240.01
IUPAC Name2-(aminomethyl)-4-bromo-6-ethylbenzenediazonium
SMILESCCc1cc(Br)cc(CN)c1[N+]#N
InChIInChI=1S/C9H11BrN3/c1-2-6-3-8(10)4-7(5-11)9(6)13-12/h3-4H,2,5,11H2,1H3/q+1
InChIKeyQNDUXMVLAZJSDZ-UHFFFAOYSA-N
XLogP2.95
TPSA54.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.11
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-bromo-6-ethylbenzenediazonium?
The IUPAC name of 2-(aminomethyl)-4-bromo-6-ethylbenzenediazonium (CID 158895500) is 2-(aminomethyl)-4-bromo-6-ethylbenzenediazonium.
What is the SMILES notation for 2-(aminomethyl)-4-bromo-6-ethylbenzenediazonium?
The canonical SMILES for 2-(aminomethyl)-4-bromo-6-ethylbenzenediazonium is CCc1cc(Br)cc(CN)c1[N+]#N.
What is the InChIKey of 2-(aminomethyl)-4-bromo-6-ethylbenzenediazonium?
The InChIKey is QNDUXMVLAZJSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN3/c1-2-6-3-8(10)4-7(5-11)9(6)13-12/h3-4H,2,5,11H2,1H3/q+1.
What are the key properties of 2-(aminomethyl)-4-bromo-6-ethylbenzenediazonium?
2-(aminomethyl)-4-bromo-6-ethylbenzenediazonium has a molecular weight of 241.11 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-bromo-6-ethylbenzenediazonium is sourced from PubChem (CID 158895500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).