(Z)-1-(2-bromo-N,4,6-trimethylanilino)-2-phenylethenolate

C17H17BrNO- — CID 102441783

IUPAC(Z)-1-(2-bromo-N,4,6-trimethylanilino)-2-phenylethenolate
SMILESCc1cc(C)c(N(C)/C([O-])=C/c2ccccc2)c(Br)c1
InChIInChI=1S/C17H18BrNO/c1-12-9-13(2)17(15(18)10-12)19(3)16(20)11-14-7-5-4-6-8-14/h4-11,20H,1-3H3/p-1/b16-11-
InChIKeyZHIXSXAJSXEDLD-WJDWOHSUSA-M
MW331.23 g/mol
LogP3.86
Rot. Bonds3

About (Z)-1-(2-bromo-N,4,6-trimethylanilino)-2-phenylethenolate

(Z)-1-(2-bromo-N,4,6-trimethylanilino)-2-phenylethenolate (PubChem CID 102441783) has the molecular formula C17H17BrNO- and a molecular weight of 331.23 g/mol. Its IUPAC name is (Z)-1-(2-bromo-N,4,6-trimethylanilino)-2-phenylethenolate.

Molecular Properties

Compound Name(Z)-1-(2-bromo-N,4,6-trimethylanilino)-2-phenylethenolate
PubChem CID102441783
Molecular FormulaC17H17BrNO-
Molecular Weight331.23 g/mol
Exact Mass330.05
IUPAC Name(Z)-1-(2-bromo-N,4,6-trimethylanilino)-2-phenylethenolate
SMILESCc1cc(C)c(N(C)/C([O-])=C/c2ccccc2)c(Br)c1
InChIInChI=1S/C17H18BrNO/c1-12-9-13(2)17(15(18)10-12)19(3)16(20)11-14-7-5-4-6-8-14/h4-11,20H,1-3H3/p-1/b16-11-
InChIKeyZHIXSXAJSXEDLD-WJDWOHSUSA-M
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(2-bromo-N,4,6-trimethylanilino)-2-phenylethenolate?
The IUPAC name of (Z)-1-(2-bromo-N,4,6-trimethylanilino)-2-phenylethenolate (CID 102441783) is (Z)-1-(2-bromo-N,4,6-trimethylanilino)-2-phenylethenolate.
What is the SMILES notation for (Z)-1-(2-bromo-N,4,6-trimethylanilino)-2-phenylethenolate?
The canonical SMILES for (Z)-1-(2-bromo-N,4,6-trimethylanilino)-2-phenylethenolate is Cc1cc(C)c(N(C)/C([O-])=C/c2ccccc2)c(Br)c1.
What is the InChIKey of (Z)-1-(2-bromo-N,4,6-trimethylanilino)-2-phenylethenolate?
The InChIKey is ZHIXSXAJSXEDLD-WJDWOHSUSA-M. The full InChI is InChI=1S/C17H18BrNO/c1-12-9-13(2)17(15(18)10-12)19(3)16(20)11-14-7-5-4-6-8-14/h4-11,20H,1-3H3/p-1/b16-11-.
What are the key properties of (Z)-1-(2-bromo-N,4,6-trimethylanilino)-2-phenylethenolate?
(Z)-1-(2-bromo-N,4,6-trimethylanilino)-2-phenylethenolate has a molecular weight of 331.23 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(2-bromo-N,4,6-trimethylanilino)-2-phenylethenolate is sourced from PubChem (CID 102441783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).