4-[(Z)-2-aminoethenyl]-2-bromobenzene-1,3-diamine

C8H10BrN3 — CID 172622213

IUPAC4-[(Z)-2-aminoethenyl]-2-bromobenzene-1,3-diamine
SMILESN/C=C\c1ccc(N)c(Br)c1N
InChIInChI=1S/C8H10BrN3/c9-7-6(11)2-1-5(3-4-10)8(7)12/h1-4H,10-12H2/b4-3-
InChIKeyFPKPYWUUEVLLCH-ARJAWSKDSA-N
MW228.09 g/mol
LogP1.54
Rot. Bonds1

About 4-[(Z)-2-aminoethenyl]-2-bromobenzene-1,3-diamine

4-[(Z)-2-aminoethenyl]-2-bromobenzene-1,3-diamine (PubChem CID 172622213) has the molecular formula C8H10BrN3 and a molecular weight of 228.09 g/mol. Its IUPAC name is 4-[(Z)-2-aminoethenyl]-2-bromobenzene-1,3-diamine.

Molecular Properties

Compound Name4-[(Z)-2-aminoethenyl]-2-bromobenzene-1,3-diamine
PubChem CID172622213
Molecular FormulaC8H10BrN3
Molecular Weight228.09 g/mol
Exact Mass227.01
IUPAC Name4-[(Z)-2-aminoethenyl]-2-bromobenzene-1,3-diamine
SMILESN/C=C\c1ccc(N)c(Br)c1N
InChIInChI=1S/C8H10BrN3/c9-7-6(11)2-1-5(3-4-10)8(7)12/h1-4H,10-12H2/b4-3-
InChIKeyFPKPYWUUEVLLCH-ARJAWSKDSA-N
XLogP1.54
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.09
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-aminoethenyl]-2-bromobenzene-1,3-diamine?
The IUPAC name of 4-[(Z)-2-aminoethenyl]-2-bromobenzene-1,3-diamine (CID 172622213) is 4-[(Z)-2-aminoethenyl]-2-bromobenzene-1,3-diamine.
What is the SMILES notation for 4-[(Z)-2-aminoethenyl]-2-bromobenzene-1,3-diamine?
The canonical SMILES for 4-[(Z)-2-aminoethenyl]-2-bromobenzene-1,3-diamine is N/C=C\c1ccc(N)c(Br)c1N.
What is the InChIKey of 4-[(Z)-2-aminoethenyl]-2-bromobenzene-1,3-diamine?
The InChIKey is FPKPYWUUEVLLCH-ARJAWSKDSA-N. The full InChI is InChI=1S/C8H10BrN3/c9-7-6(11)2-1-5(3-4-10)8(7)12/h1-4H,10-12H2/b4-3-.
What are the key properties of 4-[(Z)-2-aminoethenyl]-2-bromobenzene-1,3-diamine?
4-[(Z)-2-aminoethenyl]-2-bromobenzene-1,3-diamine has a molecular weight of 228.09 g/mol, XLogP of 1.54, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-aminoethenyl]-2-bromobenzene-1,3-diamine is sourced from PubChem (CID 172622213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).