methyl 3-amino-4-hydrazinylbenzoate

C8H11N3O2 — CID 22411187

IUPACmethyl 3-amino-4-hydrazinylbenzoate
SMILESCOC(=O)c1ccc(NN)c(N)c1
InChIInChI=1S/C8H11N3O2/c1-13-8(12)5-2-3-7(11-10)6(9)4-5/h2-4,11H,9-10H2,1H3
InChIKeyZBIQUVPWXZLIMK-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.34
Rot. Bonds2

About methyl 3-amino-4-hydrazinylbenzoate

methyl 3-amino-4-hydrazinylbenzoate (PubChem CID 22411187) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is methyl 3-amino-4-hydrazinylbenzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-hydrazinylbenzoate
PubChem CID22411187
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Namemethyl 3-amino-4-hydrazinylbenzoate
SMILESCOC(=O)c1ccc(NN)c(N)c1
InChIInChI=1S/C8H11N3O2/c1-13-8(12)5-2-3-7(11-10)6(9)4-5/h2-4,11H,9-10H2,1H3
InChIKeyZBIQUVPWXZLIMK-UHFFFAOYSA-N
XLogP0.34
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-hydrazinyl-3-hydroxybenzoate
CID 70230568
methyl 3-amino-4-(methanesulfonamido)benzoate
CID 163342868
benzyl 3-amino-4-hydrazinylbenzoate
CID 67596357
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
methyl 3-amino-4-(3-methoxypropanoylamino)benzoate
CID 110480525
methyl 3-amino-4-(2,5-dimethylanilino)benzoate
CID 61307779
methyl 3-amino-4-(2-ethylbutanoylamino)benzoate
CID 110481379
methyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate
CID 91202728
methyl 3-amino-4-(3,3,3-trifluoropropylamino)benzoate
CID 63227606
methyl 3-amino-4-[(2-amino-3-hydroxypropanoyl)amino]benzoate
CID 110480708
methyl 3-amino-4-(cyclobutylmethylamino)benzoate
CID 61307905

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-hydrazinylbenzoate?
The IUPAC name of methyl 3-amino-4-hydrazinylbenzoate (CID 22411187) is methyl 3-amino-4-hydrazinylbenzoate.
What is the SMILES notation for methyl 3-amino-4-hydrazinylbenzoate?
The canonical SMILES for methyl 3-amino-4-hydrazinylbenzoate is COC(=O)c1ccc(NN)c(N)c1.
What is the InChIKey of methyl 3-amino-4-hydrazinylbenzoate?
The InChIKey is ZBIQUVPWXZLIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-13-8(12)5-2-3-7(11-10)6(9)4-5/h2-4,11H,9-10H2,1H3.
What are the key properties of methyl 3-amino-4-hydrazinylbenzoate?
methyl 3-amino-4-hydrazinylbenzoate has a molecular weight of 181.19 g/mol, XLogP of 0.34, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-hydrazinylbenzoate is sourced from PubChem (CID 22411187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).