(3-bromophenyl)methylimino-methyliminoazanium

C8H9BrN3+ — CID 58468229

IUPAC(3-bromophenyl)methylimino-methyliminoazanium
SMILESCN=[N+]=NCc1cccc(Br)c1
InChIInChI=1S/C8H9BrN3/c1-10-12-11-6-7-3-2-4-8(9)5-7/h2-5H,6H2,1H3/q+1
InChIKeyPEEWOQCAFQPRIA-UHFFFAOYSA-N
MW227.09 g/mol
LogP2.55
Rot. Bonds2

About (3-bromophenyl)methylimino-methyliminoazanium

(3-bromophenyl)methylimino-methyliminoazanium (PubChem CID 58468229) has the molecular formula C8H9BrN3+ and a molecular weight of 227.09 g/mol. Its IUPAC name is (3-bromophenyl)methylimino-methyliminoazanium.

Molecular Properties

Compound Name(3-bromophenyl)methylimino-methyliminoazanium
PubChem CID58468229
Molecular FormulaC8H9BrN3+
Molecular Weight227.09 g/mol
Exact Mass226.00
IUPAC Name(3-bromophenyl)methylimino-methyliminoazanium
SMILESCN=[N+]=NCc1cccc(Br)c1
InChIInChI=1S/C8H9BrN3/c1-10-12-11-6-7-3-2-4-8(9)5-7/h2-5H,6H2,1H3/q+1
InChIKeyPEEWOQCAFQPRIA-UHFFFAOYSA-N
XLogP2.55
TPSA38.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.09
LogP ≤ 52.55
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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Related Compounds

1-bromo-3-ethylbenzene;ethane
CID 143778556
1-bromo-3-ethylbenzene;methane
CID 158533972
N'-[(3-bromophenyl)methyl]propanimidamide
CID 63177432
2-(3-bromophenyl)ethanol
CID 2734090
2-(3-bromophenyl)-N'-methylethanimidamide
CID 63181979
1-bromo-3-(3,3-dimethylbutyl)benzene
CID 58974913
(3-bromophenyl)methyl-difluoroborane;ethane
CID 177030224
1-amino-2-[2-(3-bromophenyl)ethyl]guanidine
CID 130663054
2-[(3-bromophenyl)methyl]-1-(diaminomethylidene)guanidine
CID 23637934
N'-[(3-bromophenyl)methyl]-N-cyanoethanimidamide
CID 119088895
2-[(3-bromophenyl)methyl]-1,1-diethylguanidine
CID 111044516
1-bromo-3-(3-isocyanatopropyl)benzene
CID 84800325

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methylimino-methyliminoazanium?
The IUPAC name of (3-bromophenyl)methylimino-methyliminoazanium (CID 58468229) is (3-bromophenyl)methylimino-methyliminoazanium.
What is the SMILES notation for (3-bromophenyl)methylimino-methyliminoazanium?
The canonical SMILES for (3-bromophenyl)methylimino-methyliminoazanium is CN=[N+]=NCc1cccc(Br)c1.
What is the InChIKey of (3-bromophenyl)methylimino-methyliminoazanium?
The InChIKey is PEEWOQCAFQPRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN3/c1-10-12-11-6-7-3-2-4-8(9)5-7/h2-5H,6H2,1H3/q+1.
What are the key properties of (3-bromophenyl)methylimino-methyliminoazanium?
(3-bromophenyl)methylimino-methyliminoazanium has a molecular weight of 227.09 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)methylimino-methyliminoazanium is sourced from PubChem (CID 58468229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).