3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enehydrazide

C11H13BrN2O3 — CID 131848176

IUPAC3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enehydrazide
SMILESCOc1cc(Br)c(C=CC(=O)NN)cc1OC
InChIInChI=1S/C11H13BrN2O3/c1-16-9-5-7(3-4-11(15)14-13)8(12)6-10(9)17-2/h3-6H,13H2,1-2H3,(H,14,15)
InChIKeyJWMHZURIVRMNNF-UHFFFAOYSA-N
MW301.14 g/mol
LogP1.47
Rot. Bonds4

About 3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enehydrazide

3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enehydrazide (PubChem CID 131848176) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is 3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enehydrazide.

Molecular Properties

Compound Name3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enehydrazide
PubChem CID131848176
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Name3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enehydrazide
SMILESCOc1cc(Br)c(C=CC(=O)NN)cc1OC
InChIInChI=1S/C11H13BrN2O3/c1-16-9-5-7(3-4-11(15)14-13)8(12)6-10(9)17-2/h3-6H,13H2,1-2H3,(H,14,15)
InChIKeyJWMHZURIVRMNNF-UHFFFAOYSA-N
XLogP1.47
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

(E)-3-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enehydrazide
CID 91689344
(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 735828
(E)-1,3-bis(2-bromo-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 6000582
(E)-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide
CID 6366846
3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 169482902
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 142752529
3-[2-bromo-4-(2-hydroxyethoxy)-5-methoxyphenyl]prop-2-enoic acid
CID 57368751
4-[(E)-2-(2-bromo-4,5-dimethoxyphenyl)ethenyl]-N-hydroxybenzamide
CID 171352733
3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enehydrazide
CID 2774974
(E)-3-[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]prop-2-enoic acid
CID 19617541
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 8856536
1-bromo-2-[(E)-2-(2-iodo-4,5-dimethoxyphenyl)ethenyl]-4,5-dimethoxybenzene
CID 102181393

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enehydrazide?
The IUPAC name of 3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enehydrazide (CID 131848176) is 3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enehydrazide.
What is the SMILES notation for 3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enehydrazide?
The canonical SMILES for 3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enehydrazide is COc1cc(Br)c(C=CC(=O)NN)cc1OC.
What is the InChIKey of 3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enehydrazide?
The InChIKey is JWMHZURIVRMNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c1-16-9-5-7(3-4-11(15)14-13)8(12)6-10(9)17-2/h3-6H,13H2,1-2H3,(H,14,15).
What are the key properties of 3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enehydrazide?
3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enehydrazide has a molecular weight of 301.14 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enehydrazide is sourced from PubChem (CID 131848176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).