(E)-3-(4-bromo-2-hydrazinylphenyl)prop-2-enoic acid

C9H9BrN2O2 — CID 118839664

IUPAC(E)-3-(4-bromo-2-hydrazinylphenyl)prop-2-enoic acid
SMILESNNc1cc(Br)ccc1/C=C/C(=O)O
InChIInChI=1S/C9H9BrN2O2/c10-7-3-1-6(2-4-9(13)14)8(5-7)12-11/h1-5,12H,11H2,(H,13,14)/b4-2+
InChIKeyRIXQYRHJTQLPRY-DUXPYHPUSA-N
MW257.09 g/mol
LogP1.83
Rot. Bonds3

About (E)-3-(4-bromo-2-hydrazinylphenyl)prop-2-enoic acid

(E)-3-(4-bromo-2-hydrazinylphenyl)prop-2-enoic acid (PubChem CID 118839664) has the molecular formula C9H9BrN2O2 and a molecular weight of 257.09 g/mol. Its IUPAC name is (E)-3-(4-bromo-2-hydrazinylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-bromo-2-hydrazinylphenyl)prop-2-enoic acid
PubChem CID118839664
Molecular FormulaC9H9BrN2O2
Molecular Weight257.09 g/mol
Exact Mass255.98
IUPAC Name(E)-3-(4-bromo-2-hydrazinylphenyl)prop-2-enoic acid
SMILESNNc1cc(Br)ccc1/C=C/C(=O)O
InChIInChI=1S/C9H9BrN2O2/c10-7-3-1-6(2-4-9(13)14)8(5-7)12-11/h1-5,12H,11H2,(H,13,14)/b4-2+
InChIKeyRIXQYRHJTQLPRY-DUXPYHPUSA-N
XLogP1.83
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.09
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-2-hydroxyphenyl)prop-2-enoic acid
CID 169461099
3-(2-amino-5-bromophenyl)prop-2-enoic acid
CID 154064059
(E)-3-(4-bromo-2-chlorophenyl)prop-2-enoic acid
CID 52982958
(E)-3-(5-amino-2-hydrazinylphenyl)prop-2-enoic acid
CID 131243508
(E)-3-(4-amino-2-bromophenyl)prop-2-enoic acid
CID 131240155
3-[2-[bis(2-amino-2-oxoethyl)amino]-4-bromophenyl]prop-2-enoic acid
CID 76977943
3-[4-bromo-2-(2,4-dibromophenoxy)phenyl]prop-2-enoic acid
CID 77055105
3-[4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid
CID 169342974
(E)-3-(6-bromo-1H-indol-3-yl)prop-2-enoic acid
CID 14847255
(E)-3-[4-bromo-2-(2-bromophenoxy)phenyl]prop-2-enoic acid
CID 43364833
(E)-3-[5-bromo-2-(3-oxopropyl)phenyl]prop-2-enoic acid
CID 134629363
(E)-3-[4-bromo-2-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid
CID 43622106

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromo-2-hydrazinylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-bromo-2-hydrazinylphenyl)prop-2-enoic acid (CID 118839664) is (E)-3-(4-bromo-2-hydrazinylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-bromo-2-hydrazinylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-bromo-2-hydrazinylphenyl)prop-2-enoic acid is NNc1cc(Br)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(4-bromo-2-hydrazinylphenyl)prop-2-enoic acid?
The InChIKey is RIXQYRHJTQLPRY-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H9BrN2O2/c10-7-3-1-6(2-4-9(13)14)8(5-7)12-11/h1-5,12H,11H2,(H,13,14)/b4-2+.
What are the key properties of (E)-3-(4-bromo-2-hydrazinylphenyl)prop-2-enoic acid?
(E)-3-(4-bromo-2-hydrazinylphenyl)prop-2-enoic acid has a molecular weight of 257.09 g/mol, XLogP of 1.83, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromo-2-hydrazinylphenyl)prop-2-enoic acid is sourced from PubChem (CID 118839664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).