(4-bromophenyl)methyl-ethoxy-oxoazanium

C9H11BrNO2+ — CID 177218616

IUPAC(4-bromophenyl)methyl-ethoxy-oxoazanium
SMILESCCO[N+](=O)Cc1ccc(Br)cc1
InChIInChI=1S/C9H11BrNO2/c1-2-13-11(12)7-8-3-5-9(10)6-4-8/h3-6H,2,7H2,1H3/q+1
InChIKeyBZCUCNHDJHNUGQ-UHFFFAOYSA-N
MW245.10 g/mol
LogP2.68
Rot. Bonds4

About (4-bromophenyl)methyl-ethoxy-oxoazanium

(4-bromophenyl)methyl-ethoxy-oxoazanium (PubChem CID 177218616) has the molecular formula C9H11BrNO2+ and a molecular weight of 245.10 g/mol. Its IUPAC name is (4-bromophenyl)methyl-ethoxy-oxoazanium.

Molecular Properties

Compound Name(4-bromophenyl)methyl-ethoxy-oxoazanium
PubChem CID177218616
Molecular FormulaC9H11BrNO2+
Molecular Weight245.10 g/mol
Exact Mass244.00
IUPAC Name(4-bromophenyl)methyl-ethoxy-oxoazanium
SMILESCCO[N+](=O)Cc1ccc(Br)cc1
InChIInChI=1S/C9H11BrNO2/c1-2-13-11(12)7-8-3-5-9(10)6-4-8/h3-6H,2,7H2,1H3/q+1
InChIKeyBZCUCNHDJHNUGQ-UHFFFAOYSA-N
XLogP2.68
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.10
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl-ethoxy-oxoazanium?
The IUPAC name of (4-bromophenyl)methyl-ethoxy-oxoazanium (CID 177218616) is (4-bromophenyl)methyl-ethoxy-oxoazanium.
What is the SMILES notation for (4-bromophenyl)methyl-ethoxy-oxoazanium?
The canonical SMILES for (4-bromophenyl)methyl-ethoxy-oxoazanium is CCO[N+](=O)Cc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl-ethoxy-oxoazanium?
The InChIKey is BZCUCNHDJHNUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrNO2/c1-2-13-11(12)7-8-3-5-9(10)6-4-8/h3-6H,2,7H2,1H3/q+1.
What are the key properties of (4-bromophenyl)methyl-ethoxy-oxoazanium?
(4-bromophenyl)methyl-ethoxy-oxoazanium has a molecular weight of 245.10 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl-ethoxy-oxoazanium is sourced from PubChem (CID 177218616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).