(E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate

C13H16BrNO3 — CID 42255401

IUPAC(E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate
SMILESC[NH+](C)CCOc1ccc(/C=C/C(=O)[O-])cc1Br
InChIInChI=1S/C13H16BrNO3/c1-15(2)7-8-18-12-5-3-10(9-11(12)14)4-6-13(16)17/h3-6,9H,7-8H2,1-2H3,(H,16,17)/b6-4+
InChIKeyKZTHSVFEXJMSIL-GQCTYLIASA-N
MW314.18 g/mol
LogP-0.26
Rot. Bonds6

About (E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate

(E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate (PubChem CID 42255401) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate
PubChem CID42255401
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name(E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate
SMILESC[NH+](C)CCOc1ccc(/C=C/C(=O)[O-])cc1Br
InChIInChI=1S/C13H16BrNO3/c1-15(2)7-8-18-12-5-3-10(9-11(12)14)4-6-13(16)17/h3-6,9H,7-8H2,1-2H3,(H,16,17)/b6-4+
InChIKeyKZTHSVFEXJMSIL-GQCTYLIASA-N
XLogP-0.26
TPSA53.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate
CID 42305081
(E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]-5-ethoxyphenyl]prop-2-enoate
CID 42263150
(E)-3-[4-[2-(dipropylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate
CID 39102490
(E)-3-[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]prop-2-enoic acid
CID 115942970
(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
CID 20986627
(E)-3-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoic acid
CID 42203999
(E)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate
CID 7257980
(E)-3-[4-[2-[cyclohexyl(methyl)azaniumyl]ethoxy]-3-methoxyphenyl]prop-2-enoate
CID 39102696
(E)-3-[3-bromo-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 22134766
3-[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20989484
(E)-3-[3-bromo-4-(2-ethylsulfanylethoxy)phenyl]prop-2-enoic acid
CID 113473838
(E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6272407

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate?
The IUPAC name of (E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate (CID 42255401) is (E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate.
What is the SMILES notation for (E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate?
The canonical SMILES for (E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate is C[NH+](C)CCOc1ccc(/C=C/C(=O)[O-])cc1Br.
What is the InChIKey of (E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate?
The InChIKey is KZTHSVFEXJMSIL-GQCTYLIASA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-15(2)7-8-18-12-5-3-10(9-11(12)14)4-6-13(16)17/h3-6,9H,7-8H2,1-2H3,(H,16,17)/b6-4+.
What are the key properties of (E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate?
(E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate has a molecular weight of 314.18 g/mol, XLogP of -0.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 42255401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).