(3-bromo-4-methylbenzoyl)imino-ethyliminoazanium

C10H11BrN3O+ — CID 174831569

IUPAC(3-bromo-4-methylbenzoyl)imino-ethyliminoazanium
SMILESCCN=[N+]=NC(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C10H11BrN3O/c1-3-12-14-13-10(15)8-5-4-7(2)9(11)6-8/h4-6H,3H2,1-2H3/q+1
InChIKeyQULNGQOMUDDTAT-UHFFFAOYSA-N
MW269.12 g/mol
LogP2.89
Rot. Bonds2

About (3-bromo-4-methylbenzoyl)imino-ethyliminoazanium

(3-bromo-4-methylbenzoyl)imino-ethyliminoazanium (PubChem CID 174831569) has the molecular formula C10H11BrN3O+ and a molecular weight of 269.12 g/mol. Its IUPAC name is (3-bromo-4-methylbenzoyl)imino-ethyliminoazanium.

Molecular Properties

Compound Name(3-bromo-4-methylbenzoyl)imino-ethyliminoazanium
PubChem CID174831569
Molecular FormulaC10H11BrN3O+
Molecular Weight269.12 g/mol
Exact Mass268.01
IUPAC Name(3-bromo-4-methylbenzoyl)imino-ethyliminoazanium
SMILESCCN=[N+]=NC(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C10H11BrN3O/c1-3-12-14-13-10(15)8-5-4-7(2)9(11)6-8/h4-6H,3H2,1-2H3/q+1
InChIKeyQULNGQOMUDDTAT-UHFFFAOYSA-N
XLogP2.89
TPSA55.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.12
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methylbenzoyl)imino-ethyliminoazanium?
The IUPAC name of (3-bromo-4-methylbenzoyl)imino-ethyliminoazanium (CID 174831569) is (3-bromo-4-methylbenzoyl)imino-ethyliminoazanium.
What is the SMILES notation for (3-bromo-4-methylbenzoyl)imino-ethyliminoazanium?
The canonical SMILES for (3-bromo-4-methylbenzoyl)imino-ethyliminoazanium is CCN=[N+]=NC(=O)c1ccc(C)c(Br)c1.
What is the InChIKey of (3-bromo-4-methylbenzoyl)imino-ethyliminoazanium?
The InChIKey is QULNGQOMUDDTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN3O/c1-3-12-14-13-10(15)8-5-4-7(2)9(11)6-8/h4-6H,3H2,1-2H3/q+1.
What are the key properties of (3-bromo-4-methylbenzoyl)imino-ethyliminoazanium?
(3-bromo-4-methylbenzoyl)imino-ethyliminoazanium has a molecular weight of 269.12 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methylbenzoyl)imino-ethyliminoazanium is sourced from PubChem (CID 174831569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).