3-[3-bromo-4-(2-methylpropoxy)phenyl]prop-2-enehydrazide

C13H17BrN2O2 — CID 131849528

IUPAC3-[3-bromo-4-(2-methylpropoxy)phenyl]prop-2-enehydrazide
SMILESCC(C)COc1ccc(C=CC(=O)NN)cc1Br
InChIInChI=1S/C13H17BrN2O2/c1-9(2)8-18-12-5-3-10(7-11(12)14)4-6-13(17)16-15/h3-7,9H,8,15H2,1-2H3,(H,16,17)
InChIKeyDZIPATNTXYKHEK-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.49
Rot. Bonds5

About 3-[3-bromo-4-(2-methylpropoxy)phenyl]prop-2-enehydrazide

3-[3-bromo-4-(2-methylpropoxy)phenyl]prop-2-enehydrazide (PubChem CID 131849528) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 3-[3-bromo-4-(2-methylpropoxy)phenyl]prop-2-enehydrazide.

Molecular Properties

Compound Name3-[3-bromo-4-(2-methylpropoxy)phenyl]prop-2-enehydrazide
PubChem CID131849528
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name3-[3-bromo-4-(2-methylpropoxy)phenyl]prop-2-enehydrazide
SMILESCC(C)COc1ccc(C=CC(=O)NN)cc1Br
InChIInChI=1S/C13H17BrN2O2/c1-9(2)8-18-12-5-3-10(7-11(12)14)4-6-13(17)16-15/h3-7,9H,8,15H2,1-2H3,(H,16,17)
InChIKeyDZIPATNTXYKHEK-UHFFFAOYSA-N
XLogP2.49
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enehydrazide
CID 91684795
(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enehydrazide
CID 91684434
3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-propan-2-ylprop-2-enamide
CID 73422617
(E)-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide
CID 6366846
(2S)-N-ethyl-2-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]propanamide
CID 8751665
3-bromo-N-methyl-4-(2-methylpropoxy)benzamide
CID 17351710
(E)-N-benzyl-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 8713243
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315161
methyl 4-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzoate
CID 18277917
(E)-N-(2,4-dimethoxyphenyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 18272734
(Z)-3-[3-amino-4-(2-methylpropoxy)phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 94760081
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]prop-2-enamide
CID 86948716

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-(2-methylpropoxy)phenyl]prop-2-enehydrazide?
The IUPAC name of 3-[3-bromo-4-(2-methylpropoxy)phenyl]prop-2-enehydrazide (CID 131849528) is 3-[3-bromo-4-(2-methylpropoxy)phenyl]prop-2-enehydrazide.
What is the SMILES notation for 3-[3-bromo-4-(2-methylpropoxy)phenyl]prop-2-enehydrazide?
The canonical SMILES for 3-[3-bromo-4-(2-methylpropoxy)phenyl]prop-2-enehydrazide is CC(C)COc1ccc(C=CC(=O)NN)cc1Br.
What is the InChIKey of 3-[3-bromo-4-(2-methylpropoxy)phenyl]prop-2-enehydrazide?
The InChIKey is DZIPATNTXYKHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-9(2)8-18-12-5-3-10(7-11(12)14)4-6-13(17)16-15/h3-7,9H,8,15H2,1-2H3,(H,16,17).
What are the key properties of 3-[3-bromo-4-(2-methylpropoxy)phenyl]prop-2-enehydrazide?
3-[3-bromo-4-(2-methylpropoxy)phenyl]prop-2-enehydrazide has a molecular weight of 313.19 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-(2-methylpropoxy)phenyl]prop-2-enehydrazide is sourced from PubChem (CID 131849528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).