5-methoxy-2-(4-oxobut-1-enyl)benzohydrazide

C12H14N2O3 — CID 170482716

IUPAC5-methoxy-2-(4-oxobut-1-enyl)benzohydrazide
SMILESCOc1ccc(C=CCC=O)c(C(=O)NN)c1
InChIInChI=1S/C12H14N2O3/c1-17-10-6-5-9(4-2-3-7-15)11(8-10)12(16)14-13/h2,4-8H,3,13H2,1H3,(H,14,16)
InChIKeyGRGKVWIEBUCMOU-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.90
Rot. Bonds5

About 5-methoxy-2-(4-oxobut-1-enyl)benzohydrazide

5-methoxy-2-(4-oxobut-1-enyl)benzohydrazide (PubChem CID 170482716) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 5-methoxy-2-(4-oxobut-1-enyl)benzohydrazide.

Molecular Properties

Compound Name5-methoxy-2-(4-oxobut-1-enyl)benzohydrazide
PubChem CID170482716
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name5-methoxy-2-(4-oxobut-1-enyl)benzohydrazide
SMILESCOc1ccc(C=CCC=O)c(C(=O)NN)c1
InChIInChI=1S/C12H14N2O3/c1-17-10-6-5-9(4-2-3-7-15)11(8-10)12(16)14-13/h2,4-8H,3,13H2,1H3,(H,14,16)
InChIKeyGRGKVWIEBUCMOU-UHFFFAOYSA-N
XLogP0.90
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[2-(hydrazinecarbonyl)-4-methoxyphenyl]prop-2-enoate
CID 169481027
5-methoxy-2-[3-(methylamino)prop-1-enyl]benzoic acid
CID 169474148
5-methoxy-2-(3-oxoprop-1-enyl)benzamide
CID 169459619
5-methoxy-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzohydrazide
CID 170803850
5-methoxy-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472200
N-[3-[2-(hydrazinecarbonyl)-4-methoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808737
N-[3-(2-formyl-4-methoxyphenyl)prop-2-enyl]acetamide
CID 169465711
2-(3-amino-1,2-dihydroxypropyl)-5-methoxybenzohydrazide
CID 170828917
methyl 4-[2-(hydrazinecarbonyl)-4-methoxyphenyl]but-3-ynoate
CID 170470349
4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde
CID 170496009
2-(4-azidobut-1-enyl)-5-methoxybenzoic acid
CID 170485850
2-(2-formyl-5-methoxyphenyl)-2-oxoacetic acid
CID 117297040

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(4-oxobut-1-enyl)benzohydrazide?
The IUPAC name of 5-methoxy-2-(4-oxobut-1-enyl)benzohydrazide (CID 170482716) is 5-methoxy-2-(4-oxobut-1-enyl)benzohydrazide.
What is the SMILES notation for 5-methoxy-2-(4-oxobut-1-enyl)benzohydrazide?
The canonical SMILES for 5-methoxy-2-(4-oxobut-1-enyl)benzohydrazide is COc1ccc(C=CCC=O)c(C(=O)NN)c1.
What is the InChIKey of 5-methoxy-2-(4-oxobut-1-enyl)benzohydrazide?
The InChIKey is GRGKVWIEBUCMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-17-10-6-5-9(4-2-3-7-15)11(8-10)12(16)14-13/h2,4-8H,3,13H2,1H3,(H,14,16).
What are the key properties of 5-methoxy-2-(4-oxobut-1-enyl)benzohydrazide?
5-methoxy-2-(4-oxobut-1-enyl)benzohydrazide has a molecular weight of 234.25 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(4-oxobut-1-enyl)benzohydrazide is sourced from PubChem (CID 170482716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).